ChemSpider 2D Image | Z-Phe-OH | C17H17NO4

Z-Phe-OH

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID64041
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
1161-13-3 [RN]
AY4343000
Benzyloxycarbonyl-L-phenylalanine
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
N-(Carbobenzyloxy)-L-phenylalanine
N-[(Benzyloxy)carbonyl]phenylalanin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phenylalanine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phénylalanine [French] [ACD/IUPAC Name]
N-carbobenzyloxy-dl-phenylalanine
More...

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

MFCD00020418 [DBID]
359807_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 402059 [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: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.11
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 239.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    MP  (exp database):  87-90 deg C
    Subcooled liquid VP: 8.51E-007 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):  77.47
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0681
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1206
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 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):  0.000113 Pa (8.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  58.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9645 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2425
      Log Koc:  3.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.044E+009  hours   (3.768E+008 days)
    Half-Life from Model Lake : 9.866E+010  hours   (4.111E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.24e-006       8.03         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 775 hr




                    

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