ChemSpider 2D Image | alpha-ketoadipic acid | C6H8O5

α-ketoadipic acid

  • Molecular FormulaC6H8O5
  • Average mass160.125 Da
  • Monoisotopic mass160.037170 Da
  • ChemSpider ID70

More details:

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

2-Oxoadipate
2-Oxoadipic acid
2-Oxohexandisäure [German] [ACD/IUPAC Name]
2-Oxohexanedioic acid [ACD/IUPAC Name]
3184-35-8 [RN]
Acide 2-oxohexanedioïque [French] [ACD/IUPAC Name]
a-Ketoadipic acid
a-oxoadipic acid
Hexanedioic acid, 2-oxo- [ACD/Index Name]
MFCD00010004 [MDL number]
More...

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

BB72FKL1M2 [DBID]
C00322 [DBID]
CHEBI:15753 [DBID]
UNII:BB72FKL1M2 [DBID]
UNII-BB72FKL1M2 [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: 364.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 188.3±19.7 °C
Index of Refraction: 1.491
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -4.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 113.9±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.645e+005 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 :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5745  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3879  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7463
   Biowin6 (MITI Non-Linear Model):   0.8116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2876
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2436 E-12 cm3/molecule-sec
      Half-Life =     1.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+010  hours   (1.079E+009 days)
    Half-Life from Model Lake : 2.826E+011  hours   (1.178E+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       1.01e-006       35.4         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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