ChemSpider 2D Image | 1,1,2,2-Ethanetetracarboxylic acid | C6H6O8

1,1,2,2-Ethanetetracarboxylic acid

  • Molecular FormulaC6H6O8
  • Average mass206.107 Da
  • Monoisotopic mass206.006271 Da
  • ChemSpider ID4956074

More details:






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

1,1,2,2-Ethanetetracarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,1,2,2-Ethantetracarbonsäure [German] [ACD/IUPAC Name]
Acide 1,1,2,2-éthanetétracarboxylique [French] [ACD/IUPAC Name]
Ethane-1,1,2,2-tetracarboxylic acid
1,1,2,2-TETRACARBOXYETHANE
4378-76-1 [RN]
632-56-4 [RN]
dicarboxy-succinic acid

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

Density: 1.9±0.1 g/cm3
Boiling Point: 235.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.0±6.0 kJ/mol
Flash Point: 110.5±23.8 °C
Index of Refraction: 1.589
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -5.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 118.9±3.0 dyne/cm
Molar Volume: 106.8±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.07E-007 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: -2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3543e+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 :   2.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.637E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -19.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   4.2021  (days        )
   Biowin4 (Primary Survey Model) :   5.0927  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7223
   Biowin6 (MITI Non-Linear Model):   0.7139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2515
 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):  0.000108 Pa (8.07E-007 mm Hg)
  Log Koa (Koawin est  ): 17.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  8.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7645 E-12 cm3/molecule-sec
      Half-Life =     2.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.8
      Log Koc:  2.214 

 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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+018  hours   (1.171E+017 days)
    Half-Life from Model Lake : 3.067E+019  hours   (1.278E+018 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       7.86e-014       53.9         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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