ChemSpider 2D Image | Z-Gly-phe-NH2 | C19H21N3O4

Z-Gly-phe-NH2

  • Molecular FormulaC19H21N3O4
  • Average mass355.388 Da
  • Monoisotopic mass355.153198 Da
  • ChemSpider ID227852

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

N-[(Benzyloxy)carbonyl]glycylphenylalaninamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycylphenylalaninamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycylphénylalaninamide [French] [ACD/IUPAC Name]
Phenylalaninamide, N-[(phenylmethoxy)carbonyl]glycyl- [ACD/Index Name]
Z-Gly-phe-NH2
[(1-Carbamoyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamic acid benzyl ester
36123-82-7 [RN]
5513-69-9 [RN]
benzyl N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]carbamate
BENZYL N-{[(1-CARBAMOYL-2-PHENYLETHYL)CARBAMOYL]METHYL}CARBAMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC89643 [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: 683.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 367.0±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.07
    ACD/KOC (pH 5.5): 276.24
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.05
    ACD/KOC (pH 7.4): 276.03
    Polar Surface Area: 111 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 284.9±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  860.6
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7810.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -15.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3890
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2278  (months      )
   Biowin4 (Primary Survey Model) :   3.8807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1659
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0866
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  2.33E+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 =  40.6073 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 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    :  2.491E+004
      Log Koc:  4.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.083  years  
  Kb Half-Life at pH 7:      60.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.599E+013  hours   (1.916E+012 days)
    Half-Life from Model Lake : 5.017E+014  hours   (2.09E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.72e-006       6.32         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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