ChemSpider 2D Image | methyl-L-aspartic acid | C5H9NO4

methyl-L-aspartic acid

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID83935
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-2-(Methylamino)succinic acid
4226-18-0 [RN]
Acide N-méthyl-L-aspartique [French] [ACD/IUPAC Name]
DL-Aspartic acid, N-methyl-
L-Aspartic acid, N-methyl- [ACD/Index Name]
methyl-L-aspartic acid
MFCD00069561 [MDL number]
N-Methyl-L-asparaginsäure [German] [ACD/IUPAC Name]
N-Methyl-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-(methylamino)butanedioic acid
More...

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

06M97TDT18 [DBID]
2437887 [DBID]
CCRIS 4693 [DBID]
M3387_SIGMA [DBID]
NSC 16206 [DBID]
UNII:06M97TDT18 [DBID]
UNII-06M97TDT18 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 258.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±6.0 kJ/mol
    Flash Point: 110.0±24.6 °C
    Index of Refraction: 1.494
    Molar Refractivity: 31.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): -3.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 109.5±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) =  -3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
        Subcooled liquid VP: 0.00013 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):  1e+006
           log Kow used: -3.86 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2.59e+004 mg/L (21 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.7675e+005 mg/L
        Wat Sol (Exper. database match) =  25900.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.44E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.214E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.86  (KowWin est)
      Log Kaw used:  -12.001  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.141
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9767
       Biowin2 (Non-Linear Model)     :   0.9650
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6277  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4499  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6692
       Biowin6 (MITI Non-Linear Model):   0.6484
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1675
     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):  0.0173 Pa (0.00013 mm Hg)
      Log Koa (Koawin est  ): 8.141
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000173 
           Octanol/air (Koa) model:  3.4E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00621 
           Mackay model           :  0.0137 
           Octanol/air (Koa) model:  0.00271 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.8102 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.550 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.38
          Log Koc:  1.056 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.911E+010  hours   (1.213E+009 days)
        Half-Life from Model Lake : 3.175E+011  hours   (1.323E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       8.68e-007       3.1          1000       
       Water     34.5            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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