ChemSpider 2D Image | (S)-methyl 2-aminobutanoate | C5H11NO2

(S)-methyl 2-aminobutanoate

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID8995810
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Aminobutanoate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 2-aminobutanoate
15399-22-1 [RN]
Methyl-(2S)-2-aminobutanoat [German] [ACD/IUPAC Name]
(S)-2-aminobutyric acid methyl ester
[15399-22-1] [RN]
2483-62-7 [RN]
56545-22-3 [RN]
AJ-90757
AK158355
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 127.8±13.0 °C at 760 mmHg
    Vapour Pressure: 11.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.6±3.0 kJ/mol
    Flash Point: 3.5±17.4 °C
    Index of Refraction: 1.427
    Molar Refractivity: 30.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -2.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.88
    Polar Surface Area: 52 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 118.6±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) =  -0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  149.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -21.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.11  (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: -0.19 (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
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.34E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.335E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.19  (KowWin est)
      Log Kaw used:  -4.586  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.396
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0198
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1049  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9510  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7402
       Biowin6 (MITI Non-Linear Model):   0.8421
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8862
     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):  501 Pa (3.76 mm Hg)
      Log Koa (Koawin est  ): 4.396
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.98E-009 
           Octanol/air (Koa) model:  6.11E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.16E-007 
           Mackay model           :  4.79E-007 
           Octanol/air (Koa) model:  4.89E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.4131 E-12 cm3/molecule-sec
          Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.364 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.47E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.71
          Log Koc:  1.168 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.877  years  
      Kb Half-Life at pH 7:     118.766  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1001  hours   (41.69 days)
        Half-Life from Model Lake : 1.101E+004  hours   (458.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.11            8.73         1000       
       Water     47.3            360          1000       
       Soil      51.5            720          1000       
       Sediment  0.087           3.24e+003    0          
         Persistence Time: 349 hr
    
    
    
    
                        

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