ChemSpider 2D Image | 3-(4'-Methoxy-biphenyl-4-yl)-benzofuran | C21H16O2

3-(4'-Methoxy-biphenyl-4-yl)-benzofuran

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID8741528

More details:

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

3-(4'-Methoxy-4-biphenylyl)-1-benzofuran [ACD/IUPAC Name]
3-(4'-Methoxy-4-biphenylyl)-1-benzofuran [German] [ACD/IUPAC Name]
3-(4'-Méthoxy-4-biphénylyl)-1-benzofurane [French] [ACD/IUPAC Name]
3-(4'-Methoxybiphenyl-4-yl)-1-benzofuran
3-(4'-Methoxy-biphenyl-4-yl)-benzofuran
Benzofuran, 3-(4'-methoxy[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
250279-08-4 [RN]
3-(4'-Methoxy) biphenyl bezopuran
3-(4-methoxy-biphenyl-4-yl)-benzofuran
3-{4'-methoxy-[1,1'-biphenyl]-4-yl}-1-benzofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 258.9±15.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9387.09
    ACD/KOC (pH 5.5): 24273.23
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9387.09
    ACD/KOC (pH 7.4): 24273.23
    Polar Surface Area: 22 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 260.9±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.0687
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.7295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1210
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3061
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4110 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+006
      Log Koc:  6.014 

 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 = 4.034 (BCF = 1.081e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5547  hours   (231.1 days)
    Half-Life from Model Lake : 6.065E+004  hours   (2527 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0475          3.08         1000       
   Water     3.44            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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