ChemSpider 2D Image | Z-Ala-OMe | C12H15NO4

Z-Ala-OMe

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID5361526

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1OVY1&MVO1R &&L or S Form
28819-05-8 [RN]
L-Alanine, N-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
methyl ((benzyloxy)carbonyl)-L-alaninate
Methyl N-[(benzyloxy)carbonyl]-L-alaninate [ACD/IUPAC Name]
Methyl-N-[(benzyloxy)carbonyl]-L-alaninat [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-alaninate de méthyle [French] [ACD/IUPAC Name]
N-Benzyloxycarbonyl-L-alanine methyl ester
Z-Ala-OMe
(s)-methyl 2-(((benzyloxy)carbonyl)amino)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01640317 [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: 369.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.4±25.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.77
    ACD/KOC (pH 5.5): 215.56
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.77
    ACD/KOC (pH 7.4): 215.51
    Polar Surface Area: 65 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 204.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00182  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2126.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0164
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2421
   Biowin6 (MITI Non-Linear Model):   0.2605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4166
 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):  0.243 Pa (0.00182 mm Hg)
  Log Koa (Koawin est  ): 9.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000446 
       Mackay model           :  0.000988 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9236 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.9
      Log Koc:  2.488 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.698E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.754  days   
  Kb Half-Life at pH 7:       4.675  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.934 (BCF = 8.584)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+006  hours   (8.501E+004 days)
    Half-Life from Model Lake : 2.226E+007  hours   (9.274E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0083          15.2         1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 719 hr

    Click to predict properties on the Chemicalize site


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