ChemSpider 2D Image | L-Alanine, methyl ester | C4H9NO2

L-Alanine, methyl ester

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID74306
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanine, methyl ester [ACD/Index Name]
231-542-8 [EINECS]
233-201-9 [EINECS]
alanine methyl ester
Alanine, methyl ester, L-
L-Alaninate de méthyle [French] [ACD/IUPAC Name]
l-alanine methyl ester
Methyl L-alaninate [ACD/IUPAC Name]
Methyl-L-alaninat [German] [ACD/IUPAC Name]
(S)-Methyl 2-aminopropanoate

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

MFCD00063663 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 101.5±13.0 °C at 760 mmHg
Vapour Pressure: 35.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: -22.3±17.4 °C
Index of Refraction: 1.420
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 52 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 102.1±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -4.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7325
   Biowin6 (MITI Non-Linear Model):   0.8388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8602
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.43E+003 Pa (10.7 mm Hg)
  Log Koa (Koawin est  ): 4.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-009 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-008 
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9779 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.616
      Log Koc:  0.882 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1245  hours   (51.87 days)
    Half-Life from Model Lake : 1.367E+004  hours   (569.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            9.52         1000       
   Water     47.2            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 353 hr


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