ChemSpider 2D Image | Ethyl (benzyloxy)carbamate | C10H13NO3

Ethyl (benzyloxy)carbamate

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID223823

More details:

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

(Benzyloxy)carbamate d'éthyle [French] [ACD/IUPAC Name]
5555-72-6 [RN]
Carbamic acid, N-(phenylmethoxy)-, ethyl ester [ACD/Index Name]
Ethyl (benzyloxy)carbamate [ACD/IUPAC Name]
Ethyl N-(phenylmethoxy)carbamate
Ethyl-(benzyloxy)carbamat [German] [ACD/IUPAC Name]
55969-57-8 [RN]
Ethyl benzyloxycarbamate
ethyl benzyloxycarbamate(wxc05086)
Ethyl N-(Benzyloxy)Carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC80672 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.512
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.95
    ACD/KOC (pH 5.5): 285.86
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.95
    ACD/KOC (pH 7.4): 285.86
    Polar Surface Area: 48 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 173.9±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00207  (Modified Grain method)
    Subcooled liquid VP: 0.00462 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):  421.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7827
   Biowin2 (Non-Linear Model)     :   0.8845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1666
   Biowin6 (MITI Non-Linear Model):   0.1011
 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):  0.616 Pa (0.00462 mm Hg)
  Log Koa (Koawin est  ): 9.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-006 
       Octanol/air (Koa) model:  0.000542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3637 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1690
      Log Koc:  3.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.622E-002  L/mol-sec
  Kb Half-Life at pH 8:     305.902  days   
  Kb Half-Life at pH 7:       8.375  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.140 (BCF = 13.81)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+005  hours   (1.253E+004 days)
    Half-Life from Model Lake : 3.281E+006  hours   (1.367E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0482          20.8         1000       
   Water     19.6            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 732 hr

    Click to predict properties on the Chemicalize site


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