ChemSpider 2D Image | 4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-1-[2-(4-methylphenyl)ethyl]-2-pyrrolidinone | C24H28FN3O2

4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-1-[2-(4-methylphenyl)ethyl]-2-pyrrolidinone

  • Molecular FormulaC24H28FN3O2
  • Average mass409.496 Da
  • Monoisotopic mass409.216553 Da
  • ChemSpider ID2847838

More details:

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

2-Pyrrolidinone, 4-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]-1-[2-(4-methylphenyl)ethyl]- [ACD/Index Name]
4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-1-[2-(4-methylphenyl)ethyl]-2-pyrrolidinone [ACD/IUPAC Name]
4-{[4-(4-Fluorophényl)-1-pipérazinyl]carbonyl}-1-[2-(4-méthylphényl)éthyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-{[4-(4-Fluorophenyl)piperazin-1-yl]carbonyl}-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
4-{[4-(4-Fluorphenyl)-1-piperazinyl]carbonyl}-1-[2-(4-methylphenyl)ethyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[2-(p-tolyl)ethyl]-2-pyrrolidone

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

EU-0031396 [DBID]
MLS000521153 [DBID]
SMR000131562 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.4±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.00
ACD/KOC (pH 5.5): 1076.54
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.43
ACD/KOC (pH 7.4): 1080.35
Polar Surface Area: 44 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 335.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-012  (Modified Grain method)
    Subcooled liquid VP: 8.24E-010 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):  5.287
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0670
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3744  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0886
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2862
 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):  1.1E-007 Pa (8.24E-010 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2260 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.527E+005
      Log Koc:  5.184 

 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 = 1.738 (BCF = 54.69)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+011  hours   (1.435E+010 days)
    Half-Life from Model Lake : 3.757E+012  hours   (1.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       1.17e-005       1.86         1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr

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