ChemSpider 2D Image | 4-Fluoro-N-4-pyridinylbenzamide | C12H9FN2O

4-Fluoro-N-4-pyridinylbenzamide

  • Molecular FormulaC12H9FN2O
  • Average mass216.211 Da
  • Monoisotopic mass216.069885 Da
  • ChemSpider ID952156

More details:

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

113204-25-4 [RN]
4-Fluor-N-(4-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(4-pyridinyl)benzamide [ACD/IUPAC Name]
4-Fluoro-N-(4-pyridinyl)benzamide [French] [ACD/IUPAC Name]
4-Fluoro-N-4-pyridinylbenzamide
Benzamide, 4-fluoro-N-4-pyridinyl- [ACD/Index Name]
(4-fluorophenyl)-N-(4-pyridyl)carboxamide
4-fluoro-N-(pyridin-4-yl)benzamide
4-fluoro-N-pyridin-4-ylbenzamide
4-Fluoro-N-pyridin-4-yl-benzamide
More...

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

BAS 00628513 [DBID]
IFLab1_004518 [DBID]
MLS000528942 [DBID]
SMR000121417 [DBID]
ZINC00854689 [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: 276.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 121.1±21.8 °C
    Index of Refraction: 1.629
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 5.45
    ACD/KOC (pH 5.5): 82.57
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.14
    ACD/KOC (pH 7.4): 274.65
    Polar Surface Area: 42 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 165.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  413.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6698.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1098
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0460  (months      )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1458
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5826 E-12 cm3/molecule-sec
      Half-Life =     2.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588
      Log Koc:  2.769 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.604E+008  hours   (1.918E+007 days)
    Half-Life from Model Lake : 5.022E+009  hours   (2.093E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.23e-005       56           1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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