ChemSpider 2D Image | 1,3-Dihydro-3-oxo-4-isobenzofurancarboxylic acid | C9H6O4

1,3-Dihydro-3-oxo-4-isobenzofurancarboxylic acid

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID720211

More details:

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

1,3-Dihydro-3-oxo-4-isobenzofurancarboxylic acid
3-Oxo-1,3-dihydro-2-benzofuran-4-carbonsäure [German] [ACD/IUPAC Name]
3-Oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid [ACD/IUPAC Name]
4792-28-3 [RN]
4-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- [ACD/Index Name]
Acide 3-oxo-1,3-dihydro-2-benzofurane-4-carboxylique [French] [ACD/IUPAC Name]
3-Oxo-1H-2-benzofuran-4-carboxylic acid
MFCD02323395
Phthalide-7-carboxylic acid

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

AC-776/15493010 [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: 473.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 203.1±22.2 °C
Index of Refraction: 1.635
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 118.6±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) =  0.25

 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):  3.417e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9022.9 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]:  3.663E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.230
      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  ): 8.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  4.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.00332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9037 E-12 cm3/molecule-sec
      Half-Life =     5.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.422 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: 0.25 (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:               1.85  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       0.000216        135          1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

Click to predict properties on the Chemicalize site


Advertisement