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ChemSpider 2D Image | DB9275000 | C10H6O8

DB9275000

  • Molecular FormulaC10H6O8
  • Average mass254.150 Da
  • Monoisotopic mass254.006271 Da
  • ChemSpider ID6695

More details:



Featured data source



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

1,2,4,5-benzene tetracarboxylic acid
1,2,4,5-Benzenetetracarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,2,4,5-Benzoltetracarbonsäure [German] [ACD/IUPAC Name]
201-879-5 [EINECS]
89-05-4 [RN]
Acide 1,2,4,5-benzènetétracarboxylique [French] [ACD/IUPAC Name]
Benzene-1,2,4,5-tetracarboxylic acid
DB9275000
MFCD00002471 [MDL number]
pyromellitic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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82619_FLUKA [DBID]
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83181_FLUKA [DBID]
AI3-28523 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 585.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 322.1±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: 0.44
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
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):  1.82E-011  (Modified Grain method)
    MP  (exp database):  276 deg C
    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 (Exper. database match) =  1.4e+004 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23041 mg/L
    Wat Sol (Exper. database match) =  14000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  3.634E-016 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    :  1819
      Log Koc:  3.260 

 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       3.82e-013       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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