ChemSpider 2D Image | 3-[4-(4-Benzoylphenyl)-1-piperazinyl]-1-ethyl-2,5-pyrrolidinedione | C23H25N3O3

3-[4-(4-Benzoylphenyl)-1-piperazinyl]-1-ethyl-2,5-pyrrolidinedione

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID2253291

More details:

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

2,5-Pyrrolidinedione, 3-[4-(4-benzoylphenyl)-1-piperazinyl]-1-ethyl- [ACD/Index Name]
3-[4-(4-Benzoylphenyl)-1-piperazinyl]-1-ethyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(4-Benzoylphenyl)-1-piperazinyl]-1-ethyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(4-Benzoylphényl)-1-pipérazinyl]-1-éthyl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(4-Benzoylphenyl)piperazin-1-yl]-1-ethylpyrrolidine-2,5-dione
1-ethyl-3-{4-[4-(phenylcarbonyl)phenyl]piperazin-1-yl}pyrrolidine-2,5-dione
1-ethyl-3-{4-[4-(phenylcarbonyl)phenyl]piperazinyl}azolidine-2,5-dione
3-[4-(4-Benzoyl-phenyl)-piperazin-1-yl]-1-ethyl-pyrrolidine-2,5-dione
3-[4-(4-benzoylphenyl)piperazino]-1-ethyl-pyrrolidine-2,5-quinone
704873-37-0 [RN]

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

A3682/0156173 [DBID]
MLS000052661 [DBID]
SMR000082345 [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: 600.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 270.6±23.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.33
    ACD/KOC (pH 5.5): 547.77
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.11
    ACD/KOC (pH 7.4): 556.84
    Polar Surface Area: 61 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 314.9±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.17E-011 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):  41.04
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8750.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8240  (months      )
   Biowin4 (Primary Survey Model) :   2.6896  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2696
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9604
 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):  6.89E-009 Pa (5.17E-011 mm Hg)
  Log Koa (Koawin est  ): 16.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  435 
       Octanol/air (Koa) model:  5.97E+003 
   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 = 298.6313 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.788 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5218
      Log Koc:  3.717 

 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 = 0.196 (BCF = 1.571)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.472E+012  hours   (2.696E+011 days)
    Half-Life from Model Lake :  7.06E+013  hours   (2.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.54e-005       0.86         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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