ChemSpider 2D Image | 4-Nitrobenzyl N-[(benzyloxy)carbonyl]-L-alanyl-D-glutaminate | C23H26N4O8

4-Nitrobenzyl N-[(benzyloxy)carbonyl]-L-alanyl-D-glutaminate

  • Molecular FormulaC23H26N4O8
  • Average mass486.474 Da
  • Monoisotopic mass486.175049 Da
  • ChemSpider ID5438916

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Nitrobenzyl N-[(benzyloxy)carbonyl]-L-alanyl-D-glutaminate [ACD/IUPAC Name]
4-Nitrobenzyl-N-[(benzyloxy)carbonyl]-L-alanyl-D-glutaminat [German] [ACD/IUPAC Name]
D-Glutamine, N-[(phenylmethoxy)carbonyl]-L-alanyl-, (4-nitrophenyl)methyl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-D-glutaminate de 4-nitrobenzyle [French] [ACD/IUPAC Name]

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

ZINC04065525 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 799.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 437.2±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 122.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.20
ACD/KOC (pH 5.5): 320.17
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.19
ACD/KOC (pH 7.4): 320.04
Polar Surface Area: 183 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 366.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 2.52E-013 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):  46.73
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -19.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9616  (months      )
   Biowin4 (Primary Survey Model) :   3.8758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4088
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3565
 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):  3.36E-011 Pa (2.52E-013 mm Hg)
  Log Koa (Koawin est  ): 20.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+004 
       Octanol/air (Koa) model:  1.62E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4460 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.37E+004
      Log Koc:  4.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.548E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.354  years  
  Kb Half-Life at pH 7:      33.539  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.095 (BCF = 1.245)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+018  hours   (1.352E+017 days)
    Half-Life from Model Lake :  3.54E+019  hours   (1.475E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.42e-008       6.19         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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