ChemSpider 2D Image | Chlortoluron | C10H13ClN2O

Chlortoluron

  • Molecular FormulaC10H13ClN2O
  • Average mass212.676 Da
  • Monoisotopic mass212.071640 Da
  • ChemSpider ID25472

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15545-48-9 [RN]
3-(3-Chlor-4-methylphenyl)-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
3-(3-Chloro-4-methylphenyl)-1,1-dimethylurea [ACD/IUPAC Name]
3-(3-Chloro-4-méthylphényl)-1,1-diméthylurée [French] [ACD/IUPAC Name]
Acide N'-(3-chloro-4-méthylphényl)-N,N-diméthylcarbamimidique [French] [ACD/IUPAC Name]
Chlorotoluron [BSI] [ISO] [Wiki]
Chlortoluron [Wiki]
Methanol, 1-[(3-chloro-4-methylphenyl)imino]-1-(dimethylamino)-, (E)- [ACD/Index Name]
N'-(3-Chlor-4-methylphenyl)-N,N-dimethylcarbamimidsäure [German] [ACD/IUPAC Name]
N'-(3-Chloro-4-methylphenyl)-N,N-dimethylcarbamimidic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45400_RIEDEL [DBID]
45832_RIEDEL [DBID]
BRN 2647688 [DBID]
C 2242 [DBID]
Caswell No. 216D [DBID]
CDS1_000735 [DBID]
CGA 15646 [DBID]
DivK1c_001775 [DBID]
EPA Pesticide Chemical Code 216500 [DBID]
HSDB 2760 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1735 (estimated with error: 89) NIST Spectra mainlib_291973, replib_53681
    • Retention Index (Normal Alkane):

      1627.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 15545489; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 345.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 163.0±30.7 °C
Index of Refraction: 1.541
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 36 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 184.5±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) =  2.58
    Log Kow (Exper. database match) =  2.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-006  (Modified Grain method)
    MP  (exp database):  148.1 deg C
    VP  (exp database):  3.60E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 5.94E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  329.1
       log Kow used: 2.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.46 mg/L
    Wat Sol (Exper. database match) =  70.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.44E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.517E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (exp database)
  Log Kaw used:  -8.230  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5185
   Biowin2 (Non-Linear Model)     :   0.1900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3834
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0370 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.665 (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 = 1.156 (BCF = 14.31)
       log Kow used: 2.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.929E+006  hours   (2.471E+005 days)
    Half-Life from Model Lake : 6.469E+007  hours   (2.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00123         6.58         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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