ChemSpider 2D Image | Tetrahydroxy-1,4-benzoquinone biscarbonate | C8O8

Tetrahydroxy-1,4-benzoquinone biscarbonate

  • Molecular FormulaC8O8
  • Average mass224.081 Da
  • Monoisotopic mass223.959320 Da
  • ChemSpider ID10311360

More details:






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

[1,3]Dioxolo[4,5-f][1,3]benzodioxol-2,4,6,8-tetron [German] [ACD/IUPAC Name]
[1,3]Dioxolo[4,5-f][1,3]benzodioxole-2,4,6,8-tetrone [ACD/IUPAC Name]
[1,3]Dioxolo[4,5-f][1,3]benzodioxole-2,4,6,8-tétrone [French] [ACD/IUPAC Name]
1,3-Dioxolo[4,5-f][1,3]benzodioxole-2,4,6,8-tetrone [ACD/Index Name]
Tetrahydroxy-1,4-benzoquinone biscarbonate [Wiki]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 332.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 151.0±30.7 °C
Index of Refraction: 1.677
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.79
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.79
Polar Surface Area: 105 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 93.0±5.0 dyne/cm
Molar Volume: 104.4±5.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  2382
       log Kow used: 1.33 (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:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6545
   Biowin2 (Non-Linear Model)     :   0.2536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9750 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  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 = 0.326 (BCF = 2.119)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  8.01E+012  hours   (3.337E+011 days)
    Half-Life from Model Lake : 8.738E+013  hours   (3.641E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.01e-006       3.51         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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