ChemSpider 2D Image | 1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile | C15H10FNO

1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

  • Molecular FormulaC15H10FNO
  • Average mass239.244 Da
  • Monoisotopic mass239.074646 Da
  • ChemSpider ID8031859

More details:

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

1-(4-Fluorophenyl)-1, 3-dihydro-isobenzofuran-5-carbonitrile
1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile [ACD/IUPAC Name]
1-(4-Fluorophényl)-1,3-dihydro-2-benzofurane-5-carbonitrile [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
1-(4-Fluorphenyl)-1,3-dihydro-2-benzofuran-5-carbonitril [German] [ACD/IUPAC Name]
5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro- [ACD/Index Name]
64169-67-1 [RN]
[64169-67-1] [RN]
1-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 375.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.8±27.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 65.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.90
    ACD/KOC (pH 5.5): 2247.59
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.90
    ACD/KOC (pH 7.4): 2247.59
    Polar Surface Area: 33 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 185.2±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  33.15
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2167
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0829
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0634
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1544 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2008
      Log Koc:  3.303 

 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 = 1.687 (BCF = 48.67)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.904E+004  hours   (1627 days)
    Half-Life from Model Lake :  4.26E+005  hours   (1.775E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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          16.9         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.364           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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