ChemSpider 2D Image | alpha-Ketoglutaric acid oxime | C5H7NO5

α-Ketoglutaric acid oxime

  • Molecular FormulaC5H7NO5
  • Average mass161.113 Da
  • Monoisotopic mass161.032425 Da
  • ChemSpider ID5226389

More details:

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

α-Ketoglutaric acid oxime
2-(Hydroxyimino)pentandisäure [German] [ACD/IUPAC Name]
2-(Hydroxyimino)pentanedioic acid [ACD/IUPAC Name]
2211-15-6 [RN]
Acide 2-(hydroxyimino)pentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-(hydroxyimino)- [ACD/Index Name]
2-(hydroxyimino)- Pentanedioate
2-(hydroxyimino)- Pentanedioic acid
2-oxime-(8CI)-2-oxoglutarate
2-oxime-(8CI)-2-oxoglutaric acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 478.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 243.0±29.3 °C
Index of Refraction: 1.545
Molar Refractivity: 32.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 104.1±7.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  1.512e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0868e+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 :   8.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8162
   Biowin2 (Non-Linear Model)     :   0.8815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5723  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3864  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6940
   Biowin6 (MITI Non-Linear Model):   0.7316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2616
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3147 E-12 cm3/molecule-sec
      Half-Life =     3.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.2
      Log Koc:  1.571 

 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: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.631E+010  hours   (3.596E+009 days)
    Half-Life from Model Lake : 9.416E+011  hours   (3.923E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.55e-007       77.4         1000       
   Water     29.5            208          1000       
   Soil      70.4            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 408 hr

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