ChemSpider 2D Image | 4-[(4-Benzyl-1-piperazinyl)carbonyl]-1-(4-methylphenyl)-2-pyrrolidinone | C23H27N3O2

4-[(4-Benzyl-1-piperazinyl)carbonyl]-1-(4-methylphenyl)-2-pyrrolidinone

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID2235778

More details:

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

2-Pyrrolidinone, 1-(4-methylphenyl)-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperazinyl)carbonyl]-1-(4-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperazinyl)carbonyl]-1-(4-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipérazinyl)carbonyl]-1-(4-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
38160-16-6 [RN]
4-(4-benzylpiperazine-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
4-(4-Benzyl-piperazine-1-carbonyl)-1-p-tolyl-pyrrolidin-2-one
4-[(4-benzylpiperazin-1-yl)carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
MFCD05882719
piperazine, 1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]-4-(phenylmethyl)-

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 289.7±23.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 20.20
    ACD/KOC (pH 5.5): 227.98
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.51
    ACD/KOC (pH 7.4): 581.42
    Polar Surface Area: 44 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 310.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  133.8
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1649.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9656
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9489  (months      )
   Biowin4 (Primary Survey Model) :   3.3623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0519
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0749
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  152 
   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 = 156.4501 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 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    :  5.113E+004
      Log Koc:  4.709 

 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 = 0.651 (BCF = 4.475)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+011  hours   (2.135E+010 days)
    Half-Life from Model Lake :  5.59E+012  hours   (2.329E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.81e-005       1.64         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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