ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-phenyl-1,3-dihydro-2-benzofuran | C20H15FO

1-(4-Fluorophenyl)-3-phenyl-1,3-dihydro-2-benzofuran

  • Molecular FormulaC20H15FO
  • Average mass290.331 Da
  • Monoisotopic mass290.110687 Da
  • ChemSpider ID232381

More details:

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

1-(4-Fluorophenyl)-3-phenyl-1,3-dihydro-2-benzofuran [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-phényl-1,3-dihydro-2-benzofurane [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-phenyl-1,3-dihydro-2-benzofuran [German] [ACD/IUPAC Name]
Isobenzofuran, 1-(4-fluorophenyl)-1,3-dihydro-3-phenyl- [ACD/Index Name]

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

NSC99566 [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: 412.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 157.2±17.6 °C
Index of Refraction: 1.613
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8798.84
ACD/KOC (pH 5.5): 23174.47
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8798.84
ACD/KOC (pH 7.4): 23174.47
Polar Surface Area: 9 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 242.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 1.56E-005 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):  0.5188
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.395E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -5.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4199
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1640  (months      )
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0454
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3774
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.0048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2793 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+005
      Log Koc:  5.116 

 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 = 3.294 (BCF = 1970)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5144  hours   (214.3 days)
    Half-Life from Model Lake : 5.626E+004  hours   (2344 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.126           9.08         1000       
   Water     7.15            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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