ChemSpider 2D Image | Cbz-DL-β-phenylalanine | C17H17NO4

Cbz-DL-β-phenylalanine

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID269064

More details:

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

14440-98-3 [RN]
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid [ACD/IUPAC Name]
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(benzyloxy)carbonyl]amino}-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(phenylmethoxy)carbonyl]amino]- [ACD/Index Name]
Cbz-DL-β-phenylalanine
14441-07-7 [RN]
14441-08-8 [RN]
14477-66-8 [RN]
3-(((benzyloxy)carbonyl)amino)-3-phenylpropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41128189 [DBID]
MLS000113773 [DBID]
NSC195911 [DBID]
SMR000109665 [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: 507.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 261.0±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: 3.33
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 3.99
    ACD/KOC (pH 5.5): 37.84
    ACD/LogD (pH 7.4): -0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 240.1±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):  2.36E-008  (Modified Grain method)
    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 :   5.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0135
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8996  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0255
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5567
 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  ): 15.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  1.18E+003 
   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 =  35.9323 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.572 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 :  8.642E-004  L/mol-sec
  Kb Half-Life at pH 8:      25.415  years  
  Kb Half-Life at pH 7:     254.151  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:  5.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+011  hours   (7.55E+009 days)
    Half-Life from Model Lake : 1.977E+012  hours   (8.237E+010 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       2.21e-007       7.14         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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