ChemSpider 2D Image | 2-Keto-glutaramic acid | C5H7NO4

2-Keto-glutaramic acid

  • Molecular FormulaC5H7NO4
  • Average mass145.113 Da
  • Monoisotopic mass145.037506 Da
  • ChemSpider ID47

More details:

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

2-Keto-glutaramic acid
18465-19-5 [RN]
2-Oxoglutaramic acid
5-Amino-2,5-dioxopentanoic acid [ACD/IUPAC Name]
5-Amino-2,5-dioxopentansäure [German] [ACD/IUPAC Name]
Acide 5-amino-2,5-dioxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-amino-2,5-dioxo- [ACD/Index Name]
18921-11-4 [RN]
2-keto-glutaramate
2-Ketoglutaramate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2354281 [Beilstein] [DBID]
C00940 [DBID]
CHEBI:30882 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 405.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±6.0 kJ/mol
    Flash Point: 199.0±24.0 °C
    Index of Refraction: 1.498
    Molar Refractivity: 30.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.38
    ACD/LogD (pH 5.5): -4.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 103.6±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) =  -2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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: -2.75 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.75  (KowWin est)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1889  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6870
   Biowin6 (MITI Non-Linear Model):   0.7713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5070
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 10.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.66 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9839 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (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]:
    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: -2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+012  hours   (6.679E+010 days)
    Half-Life from Model Lake : 1.749E+013  hours   (7.286E+011 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       1.05e-008       32.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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