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ChemSpider 2D Image | Benzyl carbamate | C8H9NO2

Benzyl carbamate

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID11638

More details:

Featured data source

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

Benzyl carbamate [ACD/IUPAC Name]
Benzylcarbamat [German] [ACD/IUPAC Name]
Carbamate de benzyle [French] [ACD/IUPAC Name]
Carbamic acid, phenylmethyl ester [ACD/Index Name]
210-710-4 [EINECS]
3378-71-0 [RN]
621-84-1 [RN]
Benzyl aminoformate

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

21756_FLUKA [DBID]
AI3-52524 [DBID]
NSC 25317 [DBID]
NSC25317 [DBID]
ZINC00157187 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 182.6±18.4 °C
Index of Refraction: 1.548
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.68
ACD/KOC (pH 5.5): 120.73
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.68
ACD/KOC (pH 7.4): 120.73
Polar Surface Area: 52 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 129.4±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) =  1.20
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00808  (Modified Grain method)
    MP  (exp database):  88 deg C
    Subcooled liquid VP: 0.0326 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):  7082
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.8e+004 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3606.7 mg/L
    Wat Sol (Exper. database match) =  68000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -6.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2043
   Biowin6 (MITI Non-Linear Model):   0.2802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  4.35 Pa (0.0326 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.52E-005 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0283 E-12 cm3/molecule-sec
      Half-Life =     0.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.1
      Log Koc:  2.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.367E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.345  years  
  Kb Half-Life at pH 7:      23.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  3.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+005  hours   (9403 days)
    Half-Life from Model Lake : 2.462E+006  hours   (1.026E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0677          21.3         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 611 hr


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