ChemSpider 2D Image | N-Methyl-L-aspartate dianion | C5H7NO4

N-Methyl-L-aspartate dianion

  • Molecular FormulaC5H7NO4
  • Average mass145.115 Da
  • Monoisotopic mass145.038605 Da
  • ChemSpider ID20171622

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-Methyl-L-aspartate dianion
(2S)-2-(Methylamino)succinat [German] [ACD/IUPAC Name]
(2S)-2-(Methylamino)succinate [ACD/IUPAC Name]
(2S)-2-(Méthylamino)succinate [French] [ACD/IUPAC Name]
L-Aspartic acid, N-methyl-, ion(2-) [ACD/Index Name]
methyl-aspartate
N-Methyl-L-aspartate

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

Density:
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:
Molar Refractivity:
#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: 92 Å2
Polarizability:
Surface Tension:
Molar Volume:

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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