ChemSpider 2D Image | 1,2,3,4-Benzenetetracarboxylic acid | C10H6O8

1,2,3,4-Benzenetetracarboxylic acid

  • Molecular FormulaC10H6O8
  • Average mass254.150 Da
  • Monoisotopic mass254.006271 Da
  • ChemSpider ID9749

More details:

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

1,2,3,4-Benzenetetracarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4-Benzoltetracarbonsäure [German] [ACD/IUPAC Name]
476-73-3 [RN]
Acide 1,2,3,4-benzènetétracarboxylique [French] [ACD/IUPAC Name]
benzene-1,2,3,4-tetracarboxylic acid
1,2,3,4-Benzene-tetracarboxylic acid
1,2,3,4-benzenetetracarboxylicacid
207-510-4 [EINECS]
benzenetetracarboxylic acid
C10H6O8
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 572.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 313.9±26.6 °C
    Index of Refraction: 1.701
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -4.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 149 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 113.8±3.0 dyne/cm
    Molar Volume: 139.6±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  1.675e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23041 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 :   8.84E-022  atm-m3/mole
   Group Method:   2.81E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -19.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3340
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4803
   Biowin6 (MITI Non-Linear Model):   0.9946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7075
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 19.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  9.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0999 E-12 cm3/molecule-sec
      Half-Life =     5.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1857
      Log Koc:  3.269 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.322E+019  hours   (1.384E+018 days)
    Half-Life from Model Lake : 3.624E+020  hours   (1.51E+019 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       8e-014          122          1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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