ChemSpider 2D Image | N-[3-(2-Fluorophenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]cyclohexanecarboxamide | C23H23FN2O2

N-[3-(2-Fluorophenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]cyclohexanecarboxamide

  • Molecular FormulaC23H23FN2O2
  • Average mass378.439 Da
  • Monoisotopic mass378.174347 Da
  • ChemSpider ID4084543

More details:

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

Cyclohexanecarboxamide, N-[3-(2-fluorophenyl)-1,4-dihydro-1-methyl-4-oxo-2-quinolinyl]- [ACD/Index Name]
N-[3-(2-Fluorophényl)-1-méthyl-4-oxo-1,4-dihydro-2-quinoléinyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-[3-(2-Fluorophenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[3-(2-Fluorphenyl)-1-methyl-4-oxo-1,4-dihydro-2-chinolinyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
883965-50-2 [RN]
AC1NJRX9
AGN-PC-0LJ3Z8
AKOS002373676
cyclohexyl-N-[3-(2-fluorophenyl)-1-methyl-4-oxo(2-hydroquinolyl)]carboxamide
MCULE-6447564928
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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: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 836.94
    ACD/KOC (pH 5.5): 4301.93
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 836.94
    ACD/KOC (pH 7.4): 4301.94
    Polar Surface Area: 49 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 297.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.15
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2309
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6022
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  793 
   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 =  49.6411 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4.297E+004
      Log Koc:  4.633 

 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 = 2.466 (BCF = 292.3)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.492E+008  hours   (3.955E+007 days)
    Half-Life from Model Lake : 1.035E+010  hours   (4.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00139         3.71         1000       
   Water     2.61            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.5            3.89e+004    0          
     Persistence Time: 9.73e+003 hr

    Click to predict properties on the Chemicalize site


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