ChemSpider 2D Image | Benzyl (2-oxopropyl)carbamate | C11H13NO3

Benzyl (2-oxopropyl)carbamate

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID11624889

More details:






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

(2-Oxopropyl)carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl (2-oxopropyl)carbamate [ACD/IUPAC Name]
Benzyl-(2-oxopropyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2-oxopropyl)-, phenylmethyl ester [ACD/Index Name]
(2-Oxo-propyl)-carbamic acid benzyl ester
111491-97-5 [RN]
1-benzyloxycarbonylamino-2-propanone
3d62
AGN-PC-03U75R
benzyl N-(2-oxopropyl)carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 359.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.1±25.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.34
    ACD/KOC (pH 5.5): 144.92
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.33
    ACD/KOC (pH 7.4): 144.88
    Polar Surface Area: 55 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 181.2±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) =  1.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  312.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  82.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000287  (Modified Grain method)
        Subcooled liquid VP: 0.00103 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):  2782
           log Kow used: 1.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11550 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.42E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.813E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.36  (KowWin est)
      Log Kaw used:  -8.414  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.774
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8633
       Biowin2 (Non-Linear Model)     :   0.9185
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7251  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2051
       Biowin6 (MITI Non-Linear Model):   0.2176
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1243
     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):  0.137 Pa (0.00103 mm Hg)
      Log Koa (Koawin est  ): 9.774
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.18E-005 
           Octanol/air (Koa) model:  0.00146 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000788 
           Mackay model           :  0.00174 
           Octanol/air (Koa) model:  0.105 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.3840 E-12 cm3/molecule-sec
          Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.383 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  111
          Log Koc:  2.045 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.865E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.178  years  
      Kb Half-Life at pH 7:      11.779  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.345 (BCF = 2.215)
           log Kow used: 1.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.947E+006  hours   (3.728E+005 days)
        Half-Life from Model Lake : 9.761E+007  hours   (4.067E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       0.00113         14.8         1000       
       Water     35.5            900          1000       
       Soil      64.4            1.8e+003     1000       
       Sediment  0.0837          8.1e+003     0          
         Persistence Time: 1.14e+003 hr
    
    
    
    
                        

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