ChemSpider 2D Image | 1-Ethyl-3-{(4-fluorophenyl)[4-(2-fluorophenyl)-1-piperazinyl]methyl}-4-hydroxy-6-methyl-2(1H)-pyridinone | C25H27F2N3O2

1-Ethyl-3-{(4-fluorophenyl)[4-(2-fluorophenyl)-1-piperazinyl]methyl}-4-hydroxy-6-methyl-2(1H)-pyridinone

  • Molecular FormulaC25H27F2N3O2
  • Average mass439.498 Da
  • Monoisotopic mass439.207123 Da
  • ChemSpider ID18414099

More details:

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

1-Ethyl-3-{(4-fluorophenyl)[4-(2-fluorophenyl)-1-piperazinyl]methyl}-4-hydroxy-6-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
1-Éthyl-3-{(4-fluorophényl)[4-(2-fluorophényl)-1-pipérazinyl]méthyl}-4-hydroxy-6-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-Ethyl-3-{(4-fluorphenyl)[4-(2-fluorphenyl)-1-piperazinyl]methyl}-4-hydroxy-6-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
2(1H)-Pyridinone, 1-ethyl-3-[(4-fluorophenyl)[4-(2-fluorophenyl)-1-piperazinyl]methyl]-4-hydroxy-6-methyl- [ACD/Index Name]
1-ethyl-3-((4-fluorophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-hydroxy-6-methylpyridin-2(1H)-one
1-ethyl-3-[(4-fluorophenyl)[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
939240-43-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.7±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 25.23
ACD/KOC (pH 5.5): 176.13
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 15.39
Polar Surface Area: 47 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 341.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 7.8E-013 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):  1.425
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1233
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1658
 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):  1.04E-010 Pa (7.8E-013 mm Hg)
  Log Koa (Koawin est  ): 20.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  2.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.3074 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.814 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.377E+004
      Log Koc:  4.528 

 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 = 2.082 (BCF = 120.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+015  hours   (5.845E+013 days)
    Half-Life from Model Lake :  1.53E+016  hours   (6.376E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.93e-006       0.0628       1000       
   Water     4.59            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.679           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

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