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ChemSpider 2D Image | haloperidol | C21H23ClFNO2

haloperidol

  • Molecular FormulaC21H23ClFNO2
  • Average mass375.864 Da
  • Monoisotopic mass375.140137 Da
  • ChemSpider ID3438

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1189986-59-1 [RN]
1-Butanone, 4-[4- (4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
1-Butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
200-155-6 [EINECS]
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-[4-(4-Chlorophényl)-4-hydroxy-1-pipéridinyl]-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
4-[4-(4-chlorophényl)-4-hydroxypipéridin-1-yl]-1-(4-fluorophényl)butan-1-one [French]
4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone
4-[4-(4-Chlorphenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

918 [DBID]
J6292F8L3D [DBID]
AIDS001623 [DBID]
AIDS-001623 [DBID]
Biomol-NT_000035 [DBID]
BPBio1_000144 [DBID]
BPBio1_001231 [DBID]
BRN 0331267 [DBID]
BSPBio_000130 [DBID]
BSPBio_002096 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Amine; Organofluoride; Ester; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Antidyskinetic; Butyrophenone; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2576

    • Safety:

      N05AD01 Wikidata Q251347

    • Target Organs:

      5-HT Receptor antagonist;Dopamine Receptor antagonist TargetMol T0025

    • Chemical Class:

      A compound composed of a central piperidine structure with hydroxy and <ital>p</ital>-chlorophenyl substituents at position 4 and an <element>N</element>-linked <ital>p</ital>-fluorobutyrophenone moie ty. ChEBI CHEBI:5613
      A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moie; ty. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5613
      A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. ChEBI CHEBI:5613

    • Bio Activity:

      5-HT receptor;Dopamine receptor TargetMol T0025
      Dopamine Receptor MedChem Express HY-14538
      GPCR/G protein MedChem Express HY-14538
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14538
      Haloperidol blocks dopamine receptors in in the treatment of schizophrenia, acute psychosis, and delirium. MedChem Express
      Haloperidol blocks dopamine receptors in in the treatment of schizophrenia, acute psychosis, and delirium.; Target: Dopamine Receptors; Haloperidol is an antipsychotic medication used in the treatment of schizophrenia, acute psychosis, and delirium. MedChem Express HY-14538
      Haloperidol blocks dopamine receptors in in the treatment of schizophrenia, acute psychosis, and delirium.;Target: Dopamine ReceptorsHaloperidol is an antipsychotic medication used in the treatment of schizophrenia, acute psychosis, and delirium. Haloperidol is a butyrophenone derivative and functions as an inverse agonist of dopamine. It is classified as a typical antipsychotic and has pharmacological effects similar to the phenothiazines. A long-acting decanoate ester of haloperidol is used as an injection given every four weeks to people with schizophrenia or related illnesses who have poor adherence to medication regimens and suffer frequent relapses of illness, or to overcome the drawbacks inherent to its orally administered counterpart that burst dosage increases risk or intensity of side effects.A review of haloperidol found that while it may be marginally effective in treatment of symptoms associated with schizophrenia, there is a high rate of adverse events. This conclus MedChem Express HY-14538
      Neuroscience TargetMol T0025
  • Gas Chromatography

    • Retention Index (Kovats):

      2880 (estimated with error: 89) NIST Spectra mainlib_197517, replib_379640, replib_235680, replib_248123
      2885 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 52868; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
      2932 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 52868; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2915.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 52868; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      2942 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 52868; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Buydens, L.; Massart, D.L.; Geerlings, P., Relationship Between Gas Chromatographic Behavior and Topological, Physicochemical, and Quantum Chemically Calculated Charge Parameters for Neuroleptica, J. Chromatogr. Sci., 23, 1985, 304-307., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 16 K/min; Start T: 200 C; End T: 280 C; CAS no: 52868; Active phase: OV-1; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101.) NIST Spectra nist ri
      2925 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2.5 min) ^ 30 0C/min -> 190 0C ^ 7 0C/min -> 295 9C (7 min); CAS no: 52868; Active phase: CP Sil 5 CB; Carrier gas: Helium; Phase thickness: 0.48 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to systematic toxicological analysis: occurence of concentration-dependent retention behavior, J. Analyt. Toxicol., 7(4), 1983, 188-192., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 52868; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bogusz, M.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to systematic toxicological analysis: occurence of concentration-dependent retention behavior, J. Analyt. Toxicol., 7(4), 1983, 188-192.) NIST Spectra nist ri
      2915 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 52868; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2970 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 52868; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2905 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 52868; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 52868; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2927.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 52868; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      2916 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 52868; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri
      2950 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 52868; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri
      2949.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 52868; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      2926.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 52868; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      2950.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 52868; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      2975.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 52868; Active phase: DB-5; Data type: Normal alkane RI; Authors: Kamizono, A.; Inotsume, N.; Miyamoto, K.; Ueda, K.; Miyakawa, T.; Arimoto, H.; Nakano, M., Determination of sultopride and tiapride in serum by gas chromatography using a surface ionisation detector, J. Chromatogr., 567, 1991, 113-120.) NIST Spectra nist ri
      2924.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 52868; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

    • Retention Index (Linear):

      2930 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Description: 135C(4min) => 13C/min => 200C => 8C/min => 240C => 6C/min => 312C (6min); CAS no: 52868; Active phase: Methyl Silicone; Phase thickness: 1.5 um; Data type: Linear RI; Authors: University Centre for Pharmacy, University of Groninger, Systematic toxicological analysis, 2003.) NIST Spectra nist ri
      2942 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 52868; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      2897 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 52868; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      2921 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 52868; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 52868; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2887 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 52868; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      2905 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 52868; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 38.78
ACD/KOC (pH 7.4): 277.99
Polar Surface Area: 41 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 303.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  El Tayar,N et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    MP  (exp database):  151.5 deg C
    Subcooled liquid VP: 2.91E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.343
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.98 mg/L
    Wat Sol (Exper. database match) =  14.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.940E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2656  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6899  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5327
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 16.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  5.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1371 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+004
      Log Koc:  4.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.771 (BCF = 59.02)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+010  hours   (2.093E+009 days)
    Half-Life from Model Lake : 5.479E+011  hours   (2.283E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.72e-006       2.21         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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