ChemSpider 2D Image | benzenetricarboxylate | C9H3O6

benzenetricarboxylate

  • Molecular FormulaC9H3O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323232
  • Charge - Charge


More details:






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

1,2,3-Benzenetricarboxylate [ACD/IUPAC Name]
1,2,3-Benzènetricarboxylate [French] [ACD/IUPAC Name]
1,2,3-Benzenetricarboxylic acid, ion(3-) [ACD/Index Name]
1,2,3-Benzoltricarboxylat [German] [ACD/IUPAC Name]
benzene tricarboxylate
benzene-1,2,3-tricarboxylate
benzenetricarboxylate
36362-97-7 [RN]

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

ZINC00388710 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    MP  (exp database):  200 deg C
    Subcooled liquid VP: 1.24E-006 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):  1.169e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.06e+004 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26743 mg/L
    Wat Sol (Exper. database match) =  30600.00
       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 :   4.39E-017  atm-m3/mole
   Group Method:   3.30E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.163E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -14.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1781
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2425
   Biowin6 (MITI Non-Linear Model):   0.9845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3465
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 15.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6329 E-12 cm3/molecule-sec
      Half-Life =     6.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.3
      Log Koc:  2.566 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.572E+014  hours   (1.072E+013 days)
    Half-Life from Model Lake : 2.806E+015  hours   (1.169E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.86e-010       157          1000       
   Water     37              360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr




                    

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