ChemSpider 2D Image | Dibenzyl aspartate | C18H19NO4

Dibenzyl aspartate

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID313864

More details:

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

Aspartate de dibenzyle [French] [ACD/IUPAC Name]
Aspartic acid, bis(phenylmethyl) ester [ACD/Index Name]
Dibenzyl aspartate [ACD/IUPAC Name]
Dibenzylaspartat [German] [ACD/IUPAC Name]
(S)-Dibenzyl 2-aminosuccinate
[4079-61-2] [RN]
1,4-DIBENZYL 2-AMINOBUTANEDIOATE
2791-79-9 [RN]
2-amino-succinic acid dibenzyl ester
4079-59-8 [RN]
More...

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

NSC50875 [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: 455.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 180.6±23.7 °C
Index of Refraction: 1.575
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 45.19
ACD/KOC (pH 5.5): 395.40
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.83
ACD/KOC (pH 7.4): 1100.99
Polar Surface Area: 79 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 260.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
    Subcooled liquid VP: 8.49E-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):  1189
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.577E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3567
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.3473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6846
 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):  0.00113 Pa (8.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0874 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9145 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6441
      Log Koc:  3.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.028E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.553  days   
  Kb Half-Life at pH 7:       1.083  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.052 (BCF = 11.28)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+008  hours   (5.828E+006 days)
    Half-Life from Model Lake : 1.526E+009  hours   (6.358E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000151        6.27         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 737 hr

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