ChemSpider 2D Image | (2S)-2-[(3-Carboxylatopropanoyl)amino]pentanedioate | C9H10NO7

(2S)-2-[(3-Carboxylatopropanoyl)amino]pentanedioate

  • Molecular FormulaC9H10NO7
  • Average mass244.180 Da
  • Monoisotopic mass244.047379 Da
  • ChemSpider ID21233364

  • Charge - Charge

More details:

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

(2S)-2-[(3-Carboxylatopropanoyl)amino]pentandioat [German] [ACD/IUPAC Name]
(2S)-2-[(3-Carboxylatopropanoyl)amino]pentanedioate [ACD/IUPAC Name]
(2S)-2-[(3-Carboxylatopropanoyl)amino]pentanedioate [French] [ACD/IUPAC Name]
L-Glutamato(3-), N-(3-carboxy-1-oxopropyl)-, ion(3-) [ACD/Index Name]
N-(3-carboxylatopropanoyl)-L-glutamate
N-(3-carboxylatopropanoyl)-L-glutamate(3-)
N-Succinyl-L-glutamate
  • Miscellaneous

    • Chemical Class:

      Trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. ChEBI CHEBI:58763
      Trianion of N2-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. ChEBI CHEBI:58763

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

Density:
Boiling Point: 635.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 338.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -2.43
ACD/LogD (pH 5.5): -6.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  6.947e+005
       log Kow used: -1.70 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.070E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -19.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0581
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6925  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.8532  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7938
   Biowin6 (MITI Non-Linear Model):   0.7853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7666
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 18.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  2.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2658 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.1
      Log Koc:  2.097 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+018  hours   (8.126E+016 days)
    Half-Life from Model Lake : 2.128E+019  hours   (8.865E+017 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       1.28e-012       12.7         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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