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-diphenyl-4-acetoxybenzofuran
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:
       Esters

 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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