ChemSpider 2D Image | 1-Methyl-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione | C15H19N3O2

1-Methyl-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione

  • Molecular FormulaC15H19N3O2
  • Average mass273.330 Da
  • Monoisotopic mass273.147736 Da
  • ChemSpider ID2363482

More details:

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

1-Methyl-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-Methyl-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-Méthyl-3-(4-phényl-1-pipérazinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-methyl-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
1-Methyl-3-(4-phenyl-piperazin-1-yl)-pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-methyl-3-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-methyl-3-(4-phenylpiperazinyl)azolidine-2,5-dione
313378-65-3 [RN]
MFCD00747996

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

A0914/0042765 [DBID]
BAS 00485199 [DBID]
BIM-0022500.P001 [DBID]
CBMicro_022646 [DBID]
EU-0051107 [DBID]
MLS000121608 [DBID]
SMR000119084 [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: 452.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 206.5±21.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.75
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.53
    ACD/KOC (pH 7.4): 84.00
    Polar Surface Area: 44 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 219.2±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  5275
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7969e+005 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 :   3.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -10.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3350
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1075  (months      )
   Biowin4 (Primary Survey Model) :   2.8823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1181
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2128
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.3716 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.137 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.7
      Log Koc:  2.618 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+009  hours   (1.076E+008 days)
    Half-Life from Model Lake : 2.816E+010  hours   (1.173E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.86e-005       0.838        1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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