ChemSpider 2D Image | Chloromethiuron | C10H13ClN2S

Chloromethiuron

  • Molecular FormulaC10H13ClN2S
  • Average mass228.742 Da
  • Monoisotopic mass228.048798 Da
  • ChemSpider ID2298907

More details:

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

221-912-7 [EINECS]
28217-97-2 [RN]
3-(4-Chlor-2-methylphenyl)-1,1-dimethylthioharnstoff [German] [ACD/IUPAC Name]
3-(4-Chloro-2-methylphenyl)-1,1-dimethylthiourea [ACD/IUPAC Name]
3-(4-Chloro-2-méthylphényl)-1,1-diméthylthiourée [French] [ACD/IUPAC Name]
Chloromethiuron
Thiourea, N'-(4-chloro-2-methylphenyl)-N,N-dimethyl- [ACD/Index Name]
1-(4-chloro-2-methylphenyl)-3,3-dimethylthiourea
3-(4-Chlor-2-methylphenyl)-2,3-dimethylthiuron
3-(4-chloro-2-methyl-phenyl)-1,1-dimethyl-thiourea
More...

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

5DBD1FHZ57 [DBID]
BRN 2724774 [DBID]
C 9140 [DBID]
CGA 13444 [DBID]
UNII:5DBD1FHZ57 [DBID]
UNII-5DBD1FHZ57 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 297.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.68
ACD/KOC (pH 5.5): 449.63
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.68
ACD/KOC (pH 7.4): 449.63
Polar Surface Area: 47 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 182.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    MP  (exp database):  175 deg C
    Subcooled liquid VP: 0.000593 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):  1228
       log Kow used: 2.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3906 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.7337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9513
 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):  0.0791 Pa (0.000593 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9335 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.28
      Log Koc:  1.956 

 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 = 1.472 (BCF = 29.64)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2583  hours   (107.6 days)
    Half-Life from Model Lake : 2.831E+004  hours   (1179 days)

 Removal In Wastewater Treatment:
    Total removal:               4.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.06         1000       
   Water     20.3            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.313           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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