ChemSpider 2D Image | 5-Acetoxy-2-phenyl-1-benzofuran-3-carboxylic acid | C17H12O5

5-Acetoxy-2-phenyl-1-benzofuran-3-carboxylic acid

  • Molecular FormulaC17H12O5
  • Average mass296.274 Da
  • Monoisotopic mass296.068481 Da
  • ChemSpider ID591335

More details:

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

3-Benzofurancarboxylic acid, 5-(acetyloxy)-2-phenyl- [ACD/Index Name]
5-Acetoxy-2-phenyl-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
5-Acetoxy-2-phenyl-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
Acide 5-acétoxy-2-phényl-1-benzofurane-3-carboxylique [French] [ACD/IUPAC Name]
300674-14-0 [RN]
5-(acetyloxy)-2-phenyl-1-benzofuran-3-carboxylic acid
5-acetoxy-2-phenylbenzofuran-3-carboxylic acid
5-acetyloxy-2-phenyl-1-benzofuran-3-carboxylic acid
5-acetyloxy-2-phenylbenzo[b]furan-3-carboxylic acid
AC1LE1S6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0007456 [DBID]
TimTec1_005501 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.4±27.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.67
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 77 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 221.8±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):  467.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-007 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):  7.619
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0856
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.4611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6487
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  3.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4442 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1505
      Log Koc:  3.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 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:  9.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+008  hours   (4.302E+006 days)
    Half-Life from Model Lake : 1.126E+009  hours   (4.693E+007 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       0.00124         16.6         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.26            3.24e+003    0          
     Persistence Time: 790 hr

    Click to predict properties on the Chemicalize site


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