ChemSpider 2D Image | MELLITIC ACID | C12H6O12

MELLITIC ACID

  • Molecular FormulaC12H6O12
  • Average mass342.169 Da
  • Monoisotopic mass341.985931 Da
  • ChemSpider ID2244

More details:

Featured data source
The Merck Index Online

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

1,2,3,4,5,6-Benzenehexacarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4,5,6-Benzolhexacarbonsäure [German] [ACD/IUPAC Name]
208-243-6 [EINECS]
517-60-2 [RN]
Acide 1,2,3,4,5,6-benzènehexacarboxylique [French] [ACD/IUPAC Name]
benzene-1,2,3,4,5,6-hexacarboxylic acid
Benzenehexacarboxylic acid
MELLITIC ACID [Wiki]
MFCD00002469 [MDL number]
[517-60-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2228443 [DBID]
P80QSP14DM [DBID]
63652_FLUKA [DBID]
M2705_ALDRICH [DBID]
NSC 229358 [DBID]
NSC229358 [DBID]
NSC273935 [DBID]
NSC97249 [DBID]
T5233399 [DBID]
UNII:P80QSP14DM [DBID]
More...

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

Density: 2.1±0.1 g/cm3
Boiling Point: 674.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 375.9±28.0 °C
Index of Refraction: 1.761
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -5.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 154.2±3.0 dyne/cm
Molar Volume: 164.6±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) =  -0.77
    Log Kow (Exper. database match) =  1.50
       Exper. Ref:  Avdeef,A (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-016  (Modified Grain method)
    MP  (exp database):  287 dec deg C
    Subcooled liquid VP: 5.34E-013 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):  361.6
       log Kow used: 1.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15742 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 :   3.58E-031  atm-m3/mole
   Group Method:   2.03E-033  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.267E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (exp database)
  Log Kaw used:  -28.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6458
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.9560
   Biowin6 (MITI Non-Linear Model):   0.9993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.4295
 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):  7.12E-011 Pa (5.34E-013 mm Hg)
  Log Koa (Koawin est  ): 30.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+004 
       Octanol/air (Koa) model:  5.31E+017 
   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 =   3.1220 E-12 cm3/molecule-sec
      Half-Life =     3.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.819E+004
      Log Koc:  4.683 

 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: 1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.335E+029  hours   (2.223E+028 days)
    Half-Life from Model Lake :  5.82E+030  hours   (2.425E+029 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.17e-019       82.2         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr

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