ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-2-pyrrolidinone | C22H25N3O3

1-(4-Methoxyphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-2-pyrrolidinone

  • Molecular FormulaC22H25N3O3
  • Average mass379.452 Da
  • Monoisotopic mass379.189606 Da
  • ChemSpider ID4963931

More details:

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

1-(4-Methoxyphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-[(4-phényl-1-pipérazinyl)carbonyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(4-methoxyphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
1-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
1-(4-Methoxy-phenyl)-4-(4-phenyl-piperazine-1-carbonyl)-pyrrolidin-2-one
1-(4-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)carbonyl]pyrrolidin-2-one
1-(4-methoxyphenyl)-4-[(4-phenylpiperazinyl)carbonyl]pyrrolidin-2-one
881782-39-4 [RN]
MFCD07133001
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 670.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.0±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.68
    ACD/KOC (pH 5.5): 324.70
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.78
    ACD/KOC (pH 7.4): 326.11
    Polar Surface Area: 53 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 304.5±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  141.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9613  (months      )
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5974
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  88.9 
   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 = 220.1955 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  1.656E+004
      Log Koc:  4.219 

 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 = 0.618 (BCF = 4.153)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+011  hours   (1.373E+010 days)
    Half-Life from Model Lake : 3.596E+012  hours   (1.498E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.95e-005       1.17         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement