ChemSpider 2D Image | Ethyl N~2~-[(benzyloxy)carbonyl]-L-asparaginate | C14H18N2O5

Ethyl N2-[(benzyloxy)carbonyl]-L-asparaginate

  • Molecular FormulaC14H18N2O5
  • Average mass294.303 Da
  • Monoisotopic mass294.121582 Da
  • ChemSpider ID96782

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

225-113-4 [EINECS]
4668-38-6 [RN]
Ethyl N2-[(benzyloxy)carbonyl]-L-asparaginate [ACD/IUPAC Name]
Ethyl-N2-[(benzyloxy)carbonyl]-L-asparaginat [German] [ACD/IUPAC Name]
L-Asparagine, N2-[(phenylmethoxy)carbonyl]-, ethyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-L-asparaginate d'éthyle [French] [ACD/IUPAC Name]
N2-[(Phenylmethoxy)carbonyl]-L-asparagine ethyl ester
(S)-Ethyl 4-amino-2-(((benzyloxy)carbonyl)amino)-4-oxobutanoate
(S)-Ethyl4-amino-2-(((benzyloxy)carbonyl)amino)-4-oxobutanoate
[4668-38-6] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 542.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.74
ACD/KOC (pH 5.5): 121.65
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.58
Polar Surface Area: 108 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 238.2±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  3929
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24630 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1994
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6101  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2974
   Biowin6 (MITI Non-Linear Model):   0.2759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0197
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1425 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.3
      Log Koc:  2.684 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.441E-002  L/mol-sec
  Kb Half-Life at pH 8:     180.630  days   
  Kb Half-Life at pH 7:       4.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.124E+009  hours   (2.968E+008 days)
    Half-Life from Model Lake : 7.771E+010  hours   (3.238E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.12e-006       7.52         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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