ChemSpider 2D Image | Mellitic anhydride | C12O9

Mellitic anhydride

  • Molecular FormulaC12O9
  • Average mass288.123 Da
  • Monoisotopic mass287.954224 Da
  • ChemSpider ID223826

More details:






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

Benzo[1,2-c:3,4-c':5,6-c'']trifuran-1,3,4,6,7,9-hexone [ACD/Index Name]
Difuro[3,4-e:3',4'-g][2]benzofuran-1,3,4,6,7,9-hexon [German] [ACD/IUPAC Name]
Difuro[3,4-e:3',4'-g][2]benzofuran-1,3,4,6,7,9-hexone [ACD/IUPAC Name]
Difuro[3,4-e:3',4'-g][2]benzofurane-1,3,4,6,7,9-hexone [French] [ACD/IUPAC Name]
Mellitic anhydride [Wiki]
Mellitic trianhydride
4253-24-1 [RN]
5069-95-4 [RN]
51089-91-9 [RN]
Benzenehexacarboxylic trianhydride

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

NSC80679 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 756.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.790
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.76
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.76
Polar Surface Area: 130 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 134.4±3.0 dyne/cm
Molar Volume: 128.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.29E-007 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):  182.7
       log Kow used: 2.22 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.2530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1450
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.000111 Pa (8.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1106 E-12 cm3/molecule-sec
      Half-Life =    96.699 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3124
      Log Koc:  3.495 

 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 = 1.010 (BCF = 10.23)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+008  hours   (4.706E+006 days)
    Half-Life from Model Lake : 1.232E+009  hours   (5.133E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000176        2.32e+003    1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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