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ChemSpider 2D Image | Diuron | C9H10Cl2N2O

Diuron

  • Molecular FormulaC9H10Cl2N2O
  • Average mass233.094 Da
  • Monoisotopic mass232.017014 Da
  • ChemSpider ID3008

More details:

Featured data source
The Merck Index Online

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

Diuron [BSI] [ISO] [Wiki]
1-(3,4-dichlorophenyl)-3,3-dimethylurea
1-(3,4-Dichlorophenyl)-3,3-dimethyluree [French]
1,1-Dimethyl-3-(3,4-Dichlorophenyl)urea
200-835-2 [EINECS]
206-354-4 [EINECS]
3-(3,4-Dichloor-fenyl)-1,1-dimethylureum [Dutch]
3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
3-(3,4-Dichlorophenyl)-1,1-dimethylurea [ACD/IUPAC Name]
3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea
More...

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

9I3SDS92WY [DBID]
YS8925000 [DBID]
45463_RIEDEL [DBID]
45851_RIEDEL [DBID]
AF 101 [DBID]
AI3-61438 [DBID]
BRN 2215168 [DBID]
BSPBio_002343 [DBID]
Caswell No. 410 [DBID]
CCRIS 1012 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
      White, odorless, crystalline solid. [herbicide] NIOSH YS8925000

    • Stability:

      Stable. Incompatible with strong acids, strongbases, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4500
      ORL-RAT LD50 1017 mg kg-1, SKN-RAT LD50 > 5000 mg kg-1, IPR-MUS LD50 500 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      13-36/37-46-60-61 Alfa Aesar L02986
      2-13-36/37-46-60-61 Alfa Aesar L02986
      22-40-48/22-50/53 Alfa Aesar L02986
      9 Alfa Aesar L02986
      H351-H373-H400-H410-H302 Alfa Aesar L02986
      HARMFUL TO THE ENVIRONMENT / HARMFUL Alfa Aesar L02986
      P260-P281-P273-P301+P312-P405-P501a Alfa Aesar L02986
      Safety glasses, gloves, good ventilation. Do not allowthis material to enter water courses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L02986
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L02986

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH YS8925000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH YS8925000

    • Symptoms:

      Irritation eyes, skin, nose, throat; in animals: anemia, methemoglobinemia NIOSH YS8925000

    • Target Organs:

      Eyes, skin, respiratory system, blood NIOSH YS8925000

    • Incompatibility:

      Strong acids NIOSH YS8925000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: Daily Remove: No recommendation Change: Daily NIOSH YS8925000

    • Exposure Limits:

      NIOSH REL : TWA 10 mg/m 3 OSHA PEL ?: none NIOSH YS8925000

    • Chemical Class:

      A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens at tached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. ChEBI CHEBI:116509
      A member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is s ubstituted by a 3,4-dichlorophenyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:116509, CHEBI:116509
  • Gas Chromatography

    • Retention Index (Kovats):

      1802 (estimated with error: 89) NIST Spectra mainlib_52481, replib_157309, replib_326288, replib_233827, replib_246314

    • Retention Index (Normal Alkane):

      1721.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 55 C; End T: 210 C; End time: 30 min; Start time: 2 min; CAS no: 330541; Active phase: DB-1; Data type: Normal alkane RI; Authors: Albanis, T.A.; Hela, D.G., Multi-residue pesticide analysis in environmental water samples using solid-phase extraction discs and gas chromatography with flame thermionic and mass-selective detection, J. Chromatogr. A, 707, 1995, 283-292.) NIST Spectra nist ri
      1718.5 (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: 330541; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 362.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 172.9±30.7 °C
Index of Refraction: 1.565
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 178.6±7.0 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) =  2.67
    Log Kow (Exper. database match) =  2.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
    MP  (exp database):  158 deg C
    VP  (exp database):  6.90E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.43E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.6
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  42 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.93 mg/L
    Wat Sol (Exper. database match) =  42.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.04E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.470E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -7.686  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2717
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0565
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4139
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8767 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136
      Log Koc:  2.134 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (expkow database)

 Volatilization from Water:
    Henry LC:  5.04E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.774E+006  hours   (7.39E+004 days)
    Half-Life from Model Lake : 1.935E+007  hours   (8.062E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00408         23.6         1000       
   Water     14.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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