ChemSpider 2D Image | 2,6-Diphenyl-1-benzofuran-4-yl acetate | C22H16O3

2,6-Diphenyl-1-benzofuran-4-yl acetate

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID1375735

More details:

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

2,6-Diphenyl-1-benzofuran-4-yl acetate [ACD/IUPAC Name]
2,6-Diphenyl-1-benzofuran-4-yl-acetat [German] [ACD/IUPAC Name]
4-Benzofuranol, 2,6-diphenyl-, acetate [ACD/Index Name]
Acétate de 2,6-diphényl-1-benzofuran-4-yle [French] [ACD/IUPAC Name]
(2,6-diphenyl-1-benzofuran-4-yl) acetate
2,6-diphenylbenzofuran-4-yl acetate
57505-43-8 [RN]
Acetic acid 2,6-diphenyl-benzofuran-4-yl ester

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

EU-0011970 [DBID]
ZINC02075015 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±26.8 °C
    Index of Refraction: 1.624
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6760.98
    ACD/KOC (pH 5.5): 19191.64
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6760.98
    ACD/KOC (pH 7.4): 19191.64
    Polar Surface Area: 39 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 274.5±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) =  5.66
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
        Subcooled liquid VP: 7.33E-008 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):  0.1217
           log Kow used: 5.66 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.017415 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.72E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.615E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.66  (KowWin est)
      Log Kaw used:  -5.818  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.478
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0216
       Biowin2 (Non-Linear Model)     :   0.9976
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6577  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6127  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1862
       Biowin6 (MITI Non-Linear Model):   0.0509
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1241
     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):  9.77E-006 Pa (7.33E-008 mm Hg)
      Log Koa (Koawin est  ): 11.478
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.307 
           Octanol/air (Koa) model:  0.0738 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.917 
           Mackay model           :  0.961 
           Octanol/air (Koa) model:  0.855 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  47.1079 E-12 cm3/molecule-sec
          Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.725 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.358E+005
          Log Koc:  5.803 
     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 = 3.661 (BCF = 4580)
           log Kow used: 5.66 (estimated)
     Volatilization from Water:
        Henry LC:  3.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.852E+004  hours   (1188 days)
        Half-Life from Model Lake : 3.113E+005  hours   (1.297E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              89.99  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.24  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       0.0881          5.45         1000       
       Water     5.69            900          1000       
       Soil      45.4            1.8e+003     1000       
       Sediment  48.8            8.1e+003     0          
         Persistence Time: 2.23e+003 hr

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