ChemSpider 2D Image | 3-(4-Fluorophenyl)-N-heptyl-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanamide | C21H25FN2O3

3-(4-Fluorophenyl)-N-heptyl-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanamide

  • Molecular FormulaC21H25FN2O3
  • Average mass372.433 Da
  • Monoisotopic mass372.184906 Da
  • ChemSpider ID2566307

More details:

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

1(2H)-Pyridineacetamide, α-(4-fluorobenzoyl)-N-heptyl-2-oxo- [ACD/Index Name]
3-(4-Fluorophenyl)-N-heptyl-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanamide [ACD/IUPAC Name]
3-(4-Fluorophényl)-N-heptyl-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanamide [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-N-heptyl-3-oxo-2-(2-oxo-1(2H)-pyridinyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Fluoro-phenyl)-N-heptyl-3-oxo-2-(2-oxo-2H-pyridin-1-yl)-propionamide
3-(4-fluorophenyl)-N-heptyl-3-oxo-2-(2-oxopyridin-1(2H)-yl)propanamide
3-(4-fluorophenyl)-N-heptyl-3-oxo-2-(2-oxopyridin-1-yl)propanamide
639004-81-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.5±31.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 218.88
    ACD/KOC (pH 5.5): 1647.08
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.70
    ACD/KOC (pH 7.4): 1638.22
    Polar Surface Area: 66 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 317.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  0.3762
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2958
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1366  (months      )
   Biowin4 (Primary Survey Model) :   3.9816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7746
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6991 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.044E+009  hours   (2.102E+008 days)
    Half-Life from Model Lake : 5.503E+010  hours   (2.293E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00105         3.37         1000       
   Water     6.98            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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