ChemSpider 2D Image | MFCD00356303 | C22H14O6

MFCD00356303

  • Molecular FormulaC22H14O6
  • Average mass374.343 Da
  • Monoisotopic mass374.079041 Da
  • ChemSpider ID2109801

More details:

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

4,4'-(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)dibenzoic acid [ACD/IUPAC Name]
4,4'-(3-Oxo-1,3-dihydroisobenzofuran-1,1-diyl)dibenzoic acid
Acide 4,4'-(3-oxo-1,3-dihydro-2-benzofurane-1,1-diyl)dibenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-(1,3-dihydro-3-oxo-1-isobenzofuranylidene)bis- [ACD/Index Name]
MFCD00356303
4-[1-(4-carboxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzoic acid
4-[1-(4-carboxyphenyl)-3-oxo-2-benzofuran-1-yl]benzoic acid
4-[1-(4-carboxyphenyl)-3-oxohydroisobenzofuranyl]benzoic acid
7535-16-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00431486 [DBID]
CBDivE_004595 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 634.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 229.2±25.0 °C
    Index of Refraction: 1.687
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 1.70
    ACD/KOC (pH 5.5): 7.87
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 257.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.66E-011 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):  2.597
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061551 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -14.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9133
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8624
   Biowin6 (MITI Non-Linear Model):   0.7100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0597
 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):  6.21E-009 Pa (4.66E-011 mm Hg)
  Log Koa (Koawin est  ): 18.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  483 
       Octanol/air (Koa) model:  1.08E+006 
   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 =   8.1372 E-12 cm3/molecule-sec
      Half-Life =     1.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.774 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    :  5.063E+004
      Log Koc:  4.704 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+013  hours   (1.405E+012 days)
    Half-Life from Model Lake : 3.678E+014  hours   (1.532E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       8.46e-006       31.5         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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