ChemSpider 2D Image | MFCD20640990 | C8H12O5

MFCD20640990

  • Molecular FormulaC8H12O5
  • Average mass188.178 Da
  • Monoisotopic mass188.068466 Da
  • ChemSpider ID129557

More details:

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

2-Ketosuberic acid
2-Oxooctandisäure [German] [ACD/IUPAC Name]
2-Oxooctanedioic acid [ACD/IUPAC Name]
2-Oxosuberate
96406-05-2 [RN]
Acide 2-oxooctanedioïque [French] [ACD/IUPAC Name]
MFCD20640990
Octanedioic acid, 2-oxo- [ACD/Index Name]
α-Ketosuberic acid
?-KETOSUBERATE
More...

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

1778635 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 369.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 191.2±19.7 °C
Index of Refraction: 1.487
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -3.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 147.0±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-006  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  4.144e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26212 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 :   5.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -11.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5125  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3474  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7617
   Biowin6 (MITI Non-Linear Model):   0.8190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3396
 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):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0697 E-12 cm3/molecule-sec
      Half-Life =     1.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+010  hours   (6.64E+008 days)
    Half-Life from Model Lake : 1.738E+011  hours   (7.243E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.8e-006        25.5         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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