ChemSpider 2D Image | (3Z)-3-Ethylidene-L-aspartic acid | C6H9NO4

(3Z)-3-Ethylidene-L-aspartic acid

  • Molecular FormulaC6H9NO4
  • Average mass159.140 Da
  • Monoisotopic mass159.053162 Da
  • ChemSpider ID4948035
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3Z)-3-Ethylidene-L-aspartic acid [ACD/IUPAC Name]
(3Z)-3-Ethyliden-L-asparaginsäure [German] [ACD/IUPAC Name]
Acide (3Z)-3-éthylidène-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, 3-ethylidene-, (3Z)- [ACD/Index Name]
(2S,3Z)-2-AMINO-3-ETHYLIDENEBUTANEDIOIC ACID
97402-97-6 [RN]
β-Ethylideneaspartate
β-Ethylidene-DL-aspartate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 435.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 217.2±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 114.3±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) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  5.722e+005
       log Kow used: -3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3176e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9710
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6011  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4326  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.4661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0680
 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):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.000176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1225 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.58
      Log Koc:  1.408 

 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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.839E+010  hours   (2.849E+009 days)
    Half-Life from Model Lake : 7.461E+011  hours   (3.109E+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       3.93e-007       1.9          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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