ChemSpider 2D Image | 4-Biphenylyl 3-methyl-1-benzofuran-2-carboxylate | C22H16O3

4-Biphenylyl 3-methyl-1-benzofuran-2-carboxylate

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID1369628

More details:

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

2-Benzofurancarboxylic acid, 3-methyl-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
3-Méthyl-1-benzofurane-2-carboxylate de 4-biphénylyle [French] [ACD/IUPAC Name]
3-Methyl-benzofuran-2-carboxylic acid biphenyl-4-yl ester
4-Biphenylyl 3-methyl-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
4-Biphenylyl-3-methyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
(4-phenylphenyl) 3-methyl-1-benzofuran-2-carboxylate
[1,1'-biphenyl]-4-yl 3-methyl-1-benzofuran-2-carboxylate
[1,1'-biphenyl]-4-yl 3-methylbenzofuran-2-carboxylate
333780-15-7 [RN]
AC1LWE89
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12779124 [DBID]
BAS 01041310 [DBID]
ZINC02061957 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 8042.58
    ACD/KOC (pH 5.5): 21730.63
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 8042.58
    ACD/KOC (pH 7.4): 21730.63
    Polar Surface Area: 39 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 271.3±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.1239
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3862
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.0253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3731 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.49E+005
      Log Koc:  5.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.965E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.234  days   
  Kb Half-Life at pH 7:     202.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.654 (BCF = 4505)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+004  hours   (417.1 days)
    Half-Life from Model Lake : 1.094E+005  hours   (4557 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0904          5.42         1000       
   Water     5.78            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  48.7            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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