ChemSpider 2D Image | Z-Phe-ONp | C23H20N2O6

Z-Phe-ONp

  • Molecular FormulaC23H20N2O6
  • Average mass420.415 Da
  • Monoisotopic mass420.132141 Da
  • ChemSpider ID133117

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

219-938-9 [EINECS]
2578-84-9 [RN]
4-Nitrophenyl 3-phenyl-N-((phenylmethoxy)carbonyl)-L-alaninate
4-Nitrophenyl N-[(benzyloxy)carbonyl]-L-phenylalaninate [ACD/IUPAC Name]
4-Nitrophenyl-N-[(benzyloxy)carbonyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-phénylalaninate de 4-nitrophényle [French] [ACD/IUPAC Name]
N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester
Z-Phe-ONp
(4-nitrophenyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97022_FLUKA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.5±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3781.96
    ACD/KOC (pH 5.5): 12662.58
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3779.71
    ACD/KOC (pH 7.4): 12655.08
    Polar Surface Area: 110 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 322.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-011  (Modified Grain method)
    Subcooled liquid VP: 9.16E-009 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):  0.08121
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8069
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1632  (months      )
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4730
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4008
 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):  1.22E-006 Pa (9.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  6.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8214 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.263E+005
      Log Koc:  5.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.460E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.799  days   
  Kb Half-Life at pH 7:      17.985  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.960 (BCF = 912.3)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+010  hours   (9.601E+008 days)
    Half-Life from Model Lake : 2.514E+011  hours   (1.047E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       2.97e-005       10.8         1000       
   Water     7.03            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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