ChemSpider 2D Image | benzyl (R)-(1-oxo-3-phenylpropan-2-yl)carbamate | C17H17NO3

benzyl (R)-(1-oxo-3-phenylpropan-2-yl)carbamate

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID8954645

  • defined stereocentres - 1 of 1 defined stereocentres

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

[(2R)-1-Oxo-3-phényl-2-propanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
63219-70-5 [RN]
benzyl (R)-(1-oxo-3-phenylpropan-2-yl)carbamate
Benzyl [(2R)-1-oxo-3-phenyl-2-propanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2R)-1-oxo-3-phenyl-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-1-formyl-2-phenylethyl]-, phenylmethyl ester [ACD/Index Name]
(R)-(+)-2-(Benzylcarbonylamino)-3-phenylpropanal
(R)-Benzyl (1-oxo-3-phenylpropan-2-yl)carbamate
88191-84-8 [RN]
BENZYL N-[(2R)-1-OXO-3-PHENYLPROPAN-2-YL]CARBAMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.2±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.30
    ACD/KOC (pH 5.5): 1154.98
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.28
    ACD/KOC (pH 7.4): 1154.79
    Polar Surface Area: 55 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 242.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-007  (Modified Grain method)
    Subcooled liquid VP: 8.81E-006 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):  63.47
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2877
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1573
   Biowin6 (MITI Non-Linear Model):   0.1626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1457
 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):  0.00117 Pa (8.81E-006 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0845 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6983 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5468
      Log Koc:  3.738 

 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 = 1.449 (BCF = 28.1)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+007  hours   (2.976E+006 days)
    Half-Life from Model Lake : 7.791E+008  hours   (3.246E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00012         4.69         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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