ChemSpider 2D Image | Benzyl (3-oxopropyl)carbamate | C11H13NO3

Benzyl (3-oxopropyl)carbamate

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID8573544

More details:

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

(3-Oxopropyl)carbamate de benzyle [French] [ACD/IUPAC Name]
3-[(Benzyloxycarbonyl)amino]-1-propanal
3-[(Benzyloxycarbonyl)Amino]Propionaldehyde
3-[(Carbobenzyloxy)amino]propionaldehyde
65564-05-8 [RN]
Benzyl (3-oxopropyl)carbamate [ACD/IUPAC Name]
Benzyl N-(3-oxopropyl)carbamate
Benzyl-(3-oxopropyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-oxopropyl)-, phenylmethyl ester [ACD/Index Name]
MFCD05664298 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

592951_ALDRICH [DBID]
CCRIS 4693 [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: 370.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.6±25.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.45
    ACD/KOC (pH 5.5): 160.29
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.45
    ACD/KOC (pH 7.4): 160.29
    Polar Surface Area: 55 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 181.4±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000673 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):  4134
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7878.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -9.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1411
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5478
   Biowin6 (MITI Non-Linear Model):   0.7390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7443
 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):  0.0897 Pa (0.000673 mm Hg)
  Log Koa (Koawin est  ): 10.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9693 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.8
      Log Koc:  2.170 

 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 = 0.190 (BCF = 1.55)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.823E+007  hours   (4.093E+006 days)
    Half-Life from Model Lake : 1.072E+009  hours   (4.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000108        4.21         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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