ChemSpider 2D Image | METHYL (3,5-DICHLOROPHENYL)CARBAMATE | C8H7Cl2NO2

METHYL (3,5-DICHLOROPHENYL)CARBAMATE

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID30430

More details:

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

(3,5-Dichlorophényl)carbamate de méthyle [French] [ACD/IUPAC Name]
25217-43-0 [RN]
Carbamic acid, (3,5-dichlorophenyl)-, methyl ester
Carbamic acid, N-(3,5-dichlorophenyl)-, methyl ester [ACD/Index Name]
METHYL (3,5-DICHLOROPHENYL)CARBAMATE [ACD/IUPAC Name]
Methyl-(3,5-dichlorphenyl)carbamat [German] [ACD/IUPAC Name]
3,5-Dichlorocarbanilic acid methyl ester
3,5-Dichlorophenylcarbamic acid methyl ester
a18237
Carbamic acid, (3,5-dichlorophenyl)-, methyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2101855 [DBID]
Maybridge1_000169 [DBID]
MixCom1_000323 [DBID]
ZINC00128881 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.4±0.1 g/cm3
Boiling Point: 248.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.1±24.6 °C
Index of Refraction: 1.597
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.34
ACD/KOC (pH 5.5): 1818.49
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.34
ACD/KOC (pH 7.4): 1818.48
Polar Surface Area: 38 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 152.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00398 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):  87.07
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.622E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3575
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 9.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  0.000548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7624 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.1
      Log Koc:  2.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.343E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.353  years  
  Kb Half-Life at pH 7:     163.528  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.641 (BCF = 43.78)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.238E+004  hours   (3016 days)
    Half-Life from Model Lake : 7.897E+005  hours   (3.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0758          11.8         1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.343           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


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