ChemSpider 2D Image | 1,3-Dihydro-3-oxo-5-isobenzofurancarboxylic acid | C9H6O4

1,3-Dihydro-3-oxo-5-isobenzofurancarboxylic acid

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID11427179

More details:






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

1,3-Dihydro-3-oxo-5-isobenzofurancarboxylic acid
3-Oxo-1,3-dihydro-2-benzofuran-5-carbonsäure [German] [ACD/IUPAC Name]
3-Oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid [ACD/IUPAC Name]
4743-61-7 [RN]
5-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- [ACD/Index Name]
Acide 3-oxo-1,3-dihydro-2-benzofurane-5-carboxylique [French] [ACD/IUPAC Name]
3-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid
3-OXO-1H-2-BENZOFURAN-5-CARBOXYLIC ACID
Chemistry 8175
MFCD20655493
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.0 g/cm3
    Boiling Point: 463.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±0.0 kJ/mol
    Flash Point: 198.8±0.0 °C
    Index of Refraction: 1.635
    Molar Refractivity: 42.5±0.0 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.65
    ACD/LogD (pH 7.4): -2.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 16.8±0.0 10-24cm3
    Surface Tension: 66.3±0.0 dyne/cm
    Molar Volume: 118.6±0.0 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) =  0.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  125.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.34E-006  (Modified Grain method)
        Subcooled liquid VP: 5.38E-005 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):  1.742e+004
           log Kow used: 0.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1991.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.56E-010  atm-m3/mole
       Group Method:   9.09E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.186E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.60  (KowWin est)
      Log Kaw used:  -7.980  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0138
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0336  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8274  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8718
       Biowin6 (MITI Non-Linear Model):   0.9248
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9799
     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):  0.00717 Pa (5.38E-005 mm Hg)
      Log Koa (Koawin est  ): 8.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000418 
           Octanol/air (Koa) model:  9.33E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0149 
           Mackay model           :  0.0324 
           Octanol/air (Koa) model:  0.00741 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.0564 E-12 cm3/molecule-sec
          Half-Life =     5.201 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    62.417 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 0.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.09E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 8.597E+007  hours   (3.582E+006 days)
        Half-Life from Model Lake : 9.378E+008  hours   (3.908E+007 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       0.000213        125          1000       
       Water     37              360          1000       
       Soil      62.9            720          1000       
       Sediment  0.0703          3.24e+003    0          
         Persistence Time: 592 hr
    
    
    
    
                        

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