ChemSpider 2D Image | 3-(4-Phenyl-piperazin-1-yl)-1-m-tolyl-pyrrolidine-2,5-dione | C21H23N3O2

3-(4-Phenyl-piperazin-1-yl)-1-m-tolyl-pyrrolidine-2,5-dione

  • Molecular FormulaC21H23N3O2
  • Average mass349.426 Da
  • Monoisotopic mass349.179016 Da
  • ChemSpider ID2151878

More details:

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

1-(3-Methylphenyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Méthylphényl)-3-(4-phényl-1-pipérazinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(3-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(3-methylphenyl)-3-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
3-(4-Phenyl-piperazin-1-yl)-1-m-tolyl-pyrrolidine-2,5-dione
(3R)-1-(3-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
1-(3-methylphenyl)-3-(4-phenylpiperazinyl)azolidine-2,5-dione
313377-68-3 [RN]
AC1MEEJ4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33151026 [DBID]
BAS 01157276 [DBID]
MLS000526488 [DBID]
SMR000116962 [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: 592.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 277.2±22.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 28.76
    ACD/KOC (pH 5.5): 287.94
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.36
    ACD/KOC (pH 7.4): 784.56
    Polar Surface Area: 44 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 279.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
    Subcooled liquid VP: 8.03E-010 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):  133.6
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.678 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 :   9.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -10.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3534
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8645  (months      )
   Biowin4 (Primary Survey Model) :   2.7039  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2706
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8867
 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):  1.07E-007 Pa (8.03E-010 mm Hg)
  Log Koa (Koawin est  ): 12.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  0.565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.3645 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.816 Min
   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    :  2.085E+004
      Log Koc:  4.319 

 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 = 0.805 (BCF = 6.389)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+009  hours   (4.701E+007 days)
    Half-Life from Model Lake : 1.231E+010  hours   (5.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00918         0.794        1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0972          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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