ChemSpider 2D Image | Aspartic acid β-methyl ester | C5H9NO4

Aspartic acid β-methyl ester

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID87886

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-methoxy-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-4-methoxy-4-oxobutansäure [German] [ACD/IUPAC Name]
217-398-9 [EINECS]
2177-62-0 [RN]
218-540-2 [EINECS]
Acide (2S)-2-amino-4-méthoxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Aspartic acid β-methyl ester
Aspartic acid, 4-methyl ester L-
L-Aspartic acid, 4-methyl ester [ACD/Index Name]
(2S)-2-Amino-4-methoxy-4-oxo-butanoic acid
More...

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

4810472 [DBID]
NSC 118508 [DBID]
ZINC01708458 [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: 301.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±6.0 kJ/mol
    Flash Point: 136.3±26.5 °C
    Index of Refraction: 1.478
    Molar Refractivity: 32.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.29
    ACD/LogD (pH 5.5): -2.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 113.2±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) =  -3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-007  (Modified Grain method)
    Subcooled liquid VP: 8.61E-005 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):  5.871e+005
       log Kow used: -3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0252e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.45  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0782
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4033  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2933  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8318
   Biowin6 (MITI Non-Linear Model):   0.8725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1526
 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):  0.0115 Pa (8.61E-005 mm Hg)
  Log Koa (Koawin est  ): 6.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00935 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7375 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+008  hours   (8.335E+006 days)
    Half-Life from Model Lake : 2.182E+009  hours   (9.093E+007 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       0.000127        6.63         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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