ChemSpider 2D Image | Benzoquinonetetracarboxylic acid | C10H4O10

Benzoquinonetetracarboxylic acid

  • Molecular FormulaC10H4O10
  • Average mass284.133 Da
  • Monoisotopic mass283.980438 Da
  • ChemSpider ID310781

More details:






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

1,4-Cyclohexadiene-1,2,4,5-tetracarboxylic acid, 3,6-dioxo- [ACD/Index Name]
3,6-Dioxo-1,4-cyclohexadien-1,2,4,5-tetracarbonsäure [German] [ACD/IUPAC Name]
3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetracarboxylic acid [ACD/IUPAC Name]
Acide 3,6-dioxo-1,4-cyclohexadiène-1,2,4,5-tétracarboxylique [French] [ACD/IUPAC Name]
Benzoquinonetetracarboxylic acid [Wiki]

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

NSC506235 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.1±6.0 kJ/mol
Flash Point: 297.5±26.6 °C
Index of Refraction: 1.746
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -8.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 172.6±3.0 dyne/cm
Molar Volume: 127.0±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) =  -3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 3.34E-010 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: -3.10 (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:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (KowWin est)
  Log Kaw used:  -28.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.6548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9847  (days        )
   Biowin4 (Primary Survey Model) :   4.9356  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8270
   Biowin6 (MITI Non-Linear Model):   0.6291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7994
 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):  4.45E-008 Pa (3.34E-010 mm Hg)
  Log Koa (Koawin est  ): 25.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.4 
       Octanol/air (Koa) model:  8.15E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3814 E-12 cm3/molecule-sec
      Half-Life =     1.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.56
      Log Koc:  1.219 

 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: -3.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+027  hours   (7.029E+025 days)
    Half-Life from Model Lake :  1.84E+028  hours   (7.668E+026 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       2.87e-019       29.7         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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