ChemSpider 2D Image | 4-Nitrobenzyl N-[(benzyloxy)carbonyl]valylalaninate | C23H27N3O7

4-Nitrobenzyl N-[(benzyloxy)carbonyl]valylalaninate

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID2147184

More details:

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

4-Nitrobenzyl N-[(benzyloxy)carbonyl]valylalaninate [ACD/IUPAC Name]
4-NitrobenzylN-[(benzyloxy)carbonyl]valylalaninat [German] [ACD/IUPAC Name]
Alanine, N-[(phenylmethoxy)carbonyl]valyl-, (4-nitrophenyl)methyl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]valylalaninate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
(4-NITROPHENYL)METHYL 2-(2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANAMIDO)PROPANOATE
(4-nitrophenyl)methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
1396993-89-7 [RN]
5845-98-7 [RN]

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

BIM-0049374.P001 [DBID]
CBMicro_049282 [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: 661.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.0±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 119.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 312.50
    ACD/KOC (pH 5.5): 2125.30
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 312.36
    ACD/KOC (pH 7.4): 2124.31
    Polar Surface Area: 140 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 366.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.66E-010 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):  0.6223
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.9730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0799  (months      )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5978
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1656
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  4.75E+003 
   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 =  43.5842 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 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    :  8.491E+004
      Log Koc:  4.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.465E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.744  days   
  Kb Half-Life at pH 7:       1.499  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.952 (BCF = 89.64)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.599E+011  hours   (1.499E+010 days)
    Half-Life from Model Lake : 3.926E+012  hours   (1.636E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000155        5.89         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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