ChemSpider 2D Image | 2-Chloro-3-isopropylphenyl methylcarbamate | C11H14ClNO2

2-Chloro-3-isopropylphenyl methylcarbamate

  • Molecular FormulaC11H14ClNO2
  • Average mass227.687 Da
  • Monoisotopic mass227.071304 Da
  • ChemSpider ID18034

More details:

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

2-Chlor-3-isopropylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
2-Chloro-3-isopropylphenyl methylcarbamate [ACD/IUPAC Name]
Méthylcarbamate de 2-chloro-3-isopropylphényle [French] [ACD/IUPAC Name]
Phenol, 2-chloro-3-(1-methylethyl)-, methylcarbamate [ACD/Index Name]
2-Chloro-3-(1-methylethyl)phenol methylcarbamate
2-CHLORO-3-(PROPAN-2-YL)PHENYL N-METHYLCARBAMATE
2-CHLORO-3-ISOPROPYLPHENYL N-METHYLCARBAMATE
2-chloro-3-isopropylphenyl-n-methyl carbamate
2-chloro-3-isopropylphenyl-N-methylcarbamate
3566-09-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2976868 [DBID]
ENT 25,711-X [DBID]
Oms 22 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0991

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

Density: 1.2±0.1 g/cm3
Boiling Point: 289.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.6±27.3 °C
Index of Refraction: 1.521
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.22
ACD/KOC (pH 5.5): 1116.98
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.21
ACD/KOC (pH 7.4): 1116.94
Polar Surface Area: 38 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 197.9±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000723  (Modified Grain method)
    Subcooled liquid VP: 0.00212 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):  83.47
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.3422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1726
 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):  0.283 Pa (0.00212 mm Hg)
  Log Koa (Koawin est  ): 8.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000383 
       Mackay model           :  0.000848 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3875 E-12 cm3/molecule-sec
      Half-Life =     1.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.7
      Log Koc:  2.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.975E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.696  days   
  Kb Half-Life at pH 7:      26.964  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.621 (BCF = 41.78)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+004  hours   (795.1 days)
    Half-Life from Model Lake : 2.083E+005  hours   (8679 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.26            34.8         1000       
   Water     14.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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