ChemSpider 2D Image | (4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone | C18H11F2NO

(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone

  • Molecular FormulaC18H11F2NO
  • Average mass295.283 Da
  • Monoisotopic mass295.080872 Da
  • ChemSpider ID1226667

More details:

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

(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone [ACD/IUPAC Name]
(4-Fluorophényl)[6-(4-fluorophényl)-3-pyridinyl]méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)[6-(4-fluorphenyl)-3-pyridinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]- [ACD/Index Name]
5-(4-fluorobenzoyl)-2-(4-fluorophenyl)pyridine
866135-75-3 [RN]
MFCD05256308 [MDL number]

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

ZINC01399785 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 433.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 462.44
    ACD/KOC (pH 5.5): 2813.20
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.63
    ACD/KOC (pH 7.4): 2814.33
    Polar Surface Area: 30 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 234.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.93E-006 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):  3.937
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1608
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4031 E-12 cm3/molecule-sec
      Half-Life =     2.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+005
      Log Koc:  5.028 

 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 = 1.635 (BCF = 43.15)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+006  hours   (1.576E+005 days)
    Half-Life from Model Lake : 4.126E+007  hours   (1.719E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000503        58.3         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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