ChemSpider 2D Image | 1-(4-Methylphenyl)-4-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone | C23H24F3N3O2

1-(4-Methylphenyl)-4-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

  • Molecular FormulaC23H24F3N3O2
  • Average mass431.451 Da
  • Monoisotopic mass431.182068 Da
  • ChemSpider ID3192089

More details:

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

1-(4-Methylphenyl)-4-({4-[3-(trifluormethyl)phenyl]-1-piperazinyl}carbonyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-4-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Méthylphényl)-4-({4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}carbonyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(4-methylphenyl)-4-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
1-(4-methylphenyl)-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)pyrrolidin-2-one
1-(4-methylphenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
1-(4-METHYLPHENYL)-4-{4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE-1-CARBONYL}PYRROLIDIN-2-ONE
1-p-Tolyl-4-[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-pyrrolidin-2-one
723300-01-4 [RN]
MFCD05882706
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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: 654.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 349.9±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.62
    ACD/KOC (pH 5.5): 2651.15
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.70
    ACD/KOC (pH 7.4): 2651.63
    Polar Surface Area: 44 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 330.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  4.046
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1129
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1904
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0967 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.688E+005
      Log Koc:  5.429 

 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 = 1.719 (BCF = 52.35)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+009  hours   (9.033E+007 days)
    Half-Life from Model Lake : 2.365E+010  hours   (9.854E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.000656        3.05         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.247           3.89e+004    0          
     Persistence Time: 6.78e+003 hr

    Click to predict properties on the Chemicalize site


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