ChemSpider 2D Image | 3-Isopropylphenyl methylcarbamate | C11H15NO2

3-Isopropylphenyl methylcarbamate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID5913

More details:






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

200-572-3 [EINECS]
3-Isopropylphenyl methylcarbamate [ACD/IUPAC Name]
3-Isopropylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
Méthylcarbamate de 3-isopropylphényle [French] [ACD/IUPAC Name]
Phenol, 3-(1-methylethyl)-, methylcarbamate [ACD/Index Name]
(3-propan-2-ylphenyl)n-methylcarbamate
1PC
3-(1-Methylethyl)phenol methylcarbamate
3-(1-Methylethyl)phenyl methylcarbamate
3-(propan-2-yl)phenyl N-methylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 5727 [DBID]
AI3-25500 [DBID]
BRN 2051096 [DBID]
Caswell No. 512A [DBID]
ENT 25,500 [DBID]
EPA Pesticide Chemical Code 047801 [DBID]
H 5727 [DBID]
H 8757 [DBID]
HSDB 6376 [DBID]
OMS 162 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 260.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 111.6±22.6 °C
Index of Refraction: 1.507
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.74
ACD/KOC (pH 5.5): 634.54
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.74
ACD/KOC (pH 7.4): 634.53
Polar Surface Area: 38 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 186.0±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) =  2.63
    Log Kow (Exper. database match) =  2.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00278  (Modified Grain method)
    MP  (exp database):  73 deg C
    Subcooled liquid VP: 0.0079 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):  268.7
       log Kow used: 2.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.8643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1343
 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):  1.05 Pa (0.0079 mm Hg)
  Log Koa (Koawin est  ): 8.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  4.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7655 E-12 cm3/molecule-sec
      Half-Life =     0.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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 = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (expkow database)

 Volatilization from Water:
    Henry LC:  6.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+004  hours   (542.7 days)
    Half-Life from Model Lake : 1.422E+005  hours   (5925 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.316           23.8         1000       
   Water     17.4            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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