ChemSpider 2D Image | 3-(4-Benzoyl-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidinedione | C24H27N3O4

3-(4-Benzoyl-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2131518

More details:

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

2,5-Pyrrolidinedione, 3-(4-benzoyl-1-piperazinyl)-1-(4-propoxyphenyl)- [ACD/Index Name]
3-(4-Benzoyl-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Benzoyl-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Benzoyl-1-pipérazinyl)-1-(4-propoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Benzoylpiperazin-1-yl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-(4-Benzoyl-piperazin-1-yl)-1-(4-propoxy-phenyl)-pyrrolidine-2,5-dione
296791-96-3 [RN]
3-[4-(phenylcarbonyl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-[4-(phenylcarbonyl)piperazinyl]-1-(4-propoxyphenyl)azolidine-2,5-dione
AC1MEIHG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1828/0077142 [DBID]
AG-205/11298125 [DBID]
BAS 00584035 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.10
    ACD/KOC (pH 5.5): 194.75
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.15
    ACD/KOC (pH 7.4): 195.52
    Polar Surface Area: 70 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 333.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.04E-012 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):  297.7
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.567 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 :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8118
   Biowin2 (Non-Linear Model)     :   0.8233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9226  (months      )
   Biowin4 (Primary Survey Model) :   3.2391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0205
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8575
 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):  5.39E-010 Pa (4.04E-012 mm Hg)
  Log Koa (Koawin est  ): 16.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+003 
       Octanol/air (Koa) model:  5.65E+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 = 170.7822 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   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    :  5998
      Log Koc:  3.778 

 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 = 0.092 (BCF = 1.236)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+014  hours   (4.393E+012 days)
    Half-Life from Model Lake :  1.15E+015  hours   (4.793E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.34e-005       1.5          1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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