ChemSpider 2D Image | Nalpha-[(Benzyloxy)carbonyl]-N-ethylphenylalaninamide | C19H22N2O3

Nα-[(Benzyloxy)carbonyl]-N-ethylphenylalaninamide

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID2366473

More details:

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

Carbamic acid, N-[2-(ethylamino)-2-oxo-1-(phenylmethyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
Nα-[(Benzyloxy)carbonyl]-N-ethylphenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-ethylphenylalaninamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-éthylphénylalaninamide [French] [ACD/IUPAC Name]
(1-Ethylcarbamoyl-2-phenyl-ethyl)-carbamic acid benzyl ester
[1214107-68-2] [RN]
1214107-68-2 [RN]
benzyl N-[1-(ethylcarbamoyl)-2-phenylethyl]carbamate
Ethyl N-Cbz-DL-Phenylalaninamide
LD-0912
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00602738 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 572.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.84
    ACD/KOC (pH 5.5): 1005.53
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.81
    ACD/KOC (pH 7.4): 1005.26
    Polar Surface Area: 67 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 284.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-008 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):  38.37
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.783E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1927
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2058
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5983
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4350 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.656E+004
      Log Koc:  4.752 

 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 = 1.419 (BCF = 26.21)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+008  hours   (4.197E+006 days)
    Half-Life from Model Lake : 1.099E+009  hours   (4.579E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.002           5.91         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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