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ChemSpider 2D Image | Mitotane | C14H10Cl4

Mitotane

  • Molecular FormulaC14H10Cl4
  • Average mass320.041 Da
  • Monoisotopic mass317.953674 Da
  • ChemSpider ID4066

More details:

Featured data source
The Merck Index Online

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

1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane
1-Chlor-2-[2,2-dichlor-1-(4-chlorphenyl)ethyl]benzol [German] [ACD/IUPAC Name]
1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]-benzene
1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene [ACD/IUPAC Name]
1-Chloro-2-[2,2-dichloro-1-(4-chlorophényl)éthyl]benzène [French] [ACD/IUPAC Name]
2,4'-Ddd
200-166-6 [EINECS]
53-19-0 [RN]
Benzene, 1-chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)-
Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2597 [DBID]
78E4J5IB5J [DBID]
CB 313 [DBID]
KH7880000 [DBID]
UNII:78E4J5IB5J [DBID]
25925_FLUKA [DBID]
35485_RIEDEL [DBID]
45836_RIEDEL [DBID]
49015_SUPELCO [DBID]
AI3-07575 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Drug; Antineoplastic Agent, Hormonal; Synthetic Compound Toxin, Toxin-Target Database T3D0151

    • Safety:

      L01XX23 Wikidata Q417465

    • Target Organs:

      Immunologic Factors TargetMol T1199

    • Bio Activity:

      Adrenodoxin TargetMol T1199
      Immunology/Inflammation TargetMol T1199
      Mitotane(2,4?-DDD), an isomer of DDD and derivative of DDT, is an antineoplastic medication used in the treatment of adrenocortical carcinoma.; IC50 value: ; Target: ; Mitotane alters steroid peripheral metabolism, directly suppresses the adrenal cortex and alters cortisone metabolism leading to hypocortisolism. MedChem Express HY-13690
      Others MedChem Express HY-13690
  • Gas Chromatography

    • Retention Index (Kovats):

      2207 (estimated with error: 72) NIST Spectra mainlib_119004, replib_15065, replib_238423, replib_378517
      2130 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 53190; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53190; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2165.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 53190; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      2143.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 53190; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2150.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 53190; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      2130 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 53190; 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
      2169.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57C(2min) => 40C/min=> 130C=> 5C/min=> 200C=> 7C/min=> 270C(10min); CAS no: 53190; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri
      2170.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 53190; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2176 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 53190; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri
      3104 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 53190; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

    • Retention Index (Linear):

      2116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2119 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2123 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2128 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 53190; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      2118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 53190; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 398.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.2±23.9 °C
Index of Refraction: 1.599
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16128.64
ACD/KOC (pH 5.5): 35759.03
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16128.64
ACD/KOC (pH 7.4): 35759.03
Polar Surface Area: 0 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 233.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-005  (Modified Grain method)
    MP  (exp database):  77 deg C
    VP  (exp database):  1.94E-06 mm Hg at 30 deg C
    Subcooled liquid VP: 6.34E-006 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09024
       log Kow used: 5.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (25 deg C)
        Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019983 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.17E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.887E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.476  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2202
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0084
 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):  0.000845 Pa (6.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3442 E-12 cm3/molecule-sec
      Half-Life =     2.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 3.823 (BCF = 6645)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        130  hours   (5.418 days)
    Half-Life from Model Lake :       1569  hours   (65.35 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           59.1         1000       
   Water     1.82            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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