ChemSpider 2D Image | 3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid | C9H6O4

3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID242038

More details:

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

1,3-Dihydro-3-oxo-1-isobenzofurancarboxylic acid
1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- [ACD/Index Name]
3-Oxo-1,3-dihydro-2-benzofuran-1-carbonsäure [German] [ACD/IUPAC Name]
3-Oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid [ACD/IUPAC Name]
Acide 3-oxo-1,3-dihydro-2-benzofurane-1-carboxylique [French] [ACD/IUPAC Name]
3-Oxo-1,3-dihydro-isobenzofuran-1-carboxylic acid
708-14-5 [RN]
7143-79-5 [RN]
MFCD03086017 [MDL number]

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

AO-801/41077494 [DBID]
NSC121604 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 185.5±22.2 °C
Index of Refraction: 1.622
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 118.3±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-006  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  1.716e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9096
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3103  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7302
   Biowin6 (MITI Non-Linear Model):   0.8464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8461
 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):  0.00863 Pa (6.47E-005 mm Hg)
  Log Koa (Koawin est  ): 7.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  7.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.000569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2269 E-12 cm3/molecule-sec
      Half-Life =     1.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0197 (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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+006  hours   (4.86E+004 days)
    Half-Life from Model Lake : 1.272E+007  hours   (5.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0238          41.2         1000       
   Water     34.2            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 387 hr


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