ChemSpider 2D Image | Benzyl ethylcarbamate | C10H13NO2

Benzyl ethylcarbamate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID15602401

More details:

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

65935-09-3 [RN]
Benzyl ethylcarbamate [ACD/IUPAC Name]
Benzyl-ethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-ethyl-, phenylmethyl ester [ACD/Index Name]
Éthylcarbamate de benzyle [French] [ACD/IUPAC Name]
Ethylcarbamic acid phenylmethyl ester
benzyl N-ethylcarbamate
MFCD24388122

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

    Density: 1.1±0.0 g/cm3
    Boiling Point: 301.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±0.0 kJ/mol
    Flash Point: 136.1±0.0 °C
    Index of Refraction: 1.513
    Molar Refractivity: 50.4±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.74
    ACD/KOC (pH 5.5): 404.15
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.74
    ACD/KOC (pH 7.4): 404.15
    Polar Surface Area: 38 Å2
    Polarizability: 20.0±0.0 10-24cm3
    Surface Tension: 38.0±0.0 dyne/cm
    Molar Volume: 167.6±0.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00707  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  802.8
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  876.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1707
   Biowin6 (MITI Non-Linear Model):   0.2134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5162
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2006 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.5
      Log Koc:  2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.959 (BCF = 9.1)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.419E+004  hours   (3508 days)
    Half-Life from Model Lake : 9.186E+005  hours   (3.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.153           13.4         1000       
   Water     22.3            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 670 hr

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