ChemSpider 2D Image | N-[(Benzyloxy)carbonyl]-L-valyl-L-proline | C18H24N2O5

N-[(Benzyloxy)carbonyl]-L-valyl-L-proline

  • Molecular FormulaC18H24N2O5
  • Average mass348.394 Da
  • Monoisotopic mass348.168518 Da
  • ChemSpider ID8959236
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-1-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID
53331-43-4 [RN]
L-Proline, N-[(phenylmethoxy)carbonyl]-L-valyl- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-valyl-L-prolin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-valyl-L-proline [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-valyl-L-proline [French] [ACD/IUPAC Name]
(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
[53331-43-4] [RN]
MFCD00191171
SS-4824
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.34
    ACD/LogD (pH 7.4): -1.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 279.6±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) =  2.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.96E-010  (Modified Grain method)
        Subcooled liquid VP: 5.14E-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):  93.82
           log Kow used: 2.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5911.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.38E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.912E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.14  (KowWin est)
      Log Kaw used:  -11.747  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.887
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0722
       Biowin2 (Non-Linear Model)     :   0.9853
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7149  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.1346  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1035
       Biowin6 (MITI Non-Linear Model):   0.0148
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6228
     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):  6.85E-006 Pa (5.14E-008 mm Hg)
      Log Koa (Koawin est  ): 13.887
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.438 
           Octanol/air (Koa) model:  18.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.941 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.3905 E-12 cm3/molecule-sec
          Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.198 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    :  975.4
          Log Koc:  2.989 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
      Kb Half-Life at pH 8:     145.912  years  
      Kb Half-Life at pH 7:    1459.123  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.495E+010  hours   (1.04E+009 days)
        Half-Life from Model Lake : 2.722E+011  hours   (1.134E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.40  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.30  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       9.87e-006       4.4          1000       
       Water     20.6            900          1000       
       Soil      79.3            1.8e+003     1000       
       Sediment  0.0951          8.1e+003     0          
         Persistence Time: 1.49e+003 hr
    
    
    
    
                        

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