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Search term: MF = 'C_{14}H_{9}FN_{2}O'
ChemSpider 2D Image | 3-(4-Fluorophenyl)-3-oxo-2-(4-pyridinyl)propanenitrile | C14H9FN2O

3-(4-Fluorophenyl)-3-oxo-2-(4-pyridinyl)propanenitrile

  • Molecular FormulaC14H9FN2O
  • Average mass240.232 Da
  • Monoisotopic mass240.069885 Da
  • ChemSpider ID13317035

More details:

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

3-(4-Fluorophenyl)-3-oxo-2-(4-pyridinyl)propanenitrile [ACD/IUPAC Name]
3-(4-Fluorophényl)-3-oxo-2-(4-pyridinyl)propanenitrile [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-3-oxo-2-(4-pyridinyl)propannitril [German] [ACD/IUPAC Name]
4-Pyridineacetonitrile, α-(4-fluorobenzoyl)- [ACD/Index Name]
(4S)-4-hydroxy-3-methyl-2-prop-2-ynyl-cyclopent-2-en-1-one
[148671-42-5] [RN]
148671-42-5 [RN]
3-(4-Fluorophenyl)-3-oxo-2-(pyridin-4-yl)propanenitrile
3-(4-fluorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
6752-16-5 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 429.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.4±27.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 54 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 189.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  1.606e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46740 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.539E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0176
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   3.4084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2267
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3549
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  0.353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3807 E-12 cm3/molecule-sec
      Half-Life =     3.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1949
      Log Koc:  3.290 

 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 = -0.407 (BCF = 0.392)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+009  hours   (7.532E+007 days)
    Half-Life from Model Lake : 1.972E+010  hours   (8.217E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.74e-006       75.9         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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