ChemSpider 2D Image | 3-(4-Methyl-piperazin-1-yl)-1-m-tolyl-pyrrolidine-2,5-dione | C16H21N3O2

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

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID2111136

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

1-(3-Methylphenyl)-3-(4-methyl-1-piperazinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-3-(4-methyl-1-piperazinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Méthylphényl)-3-(4-méthyl-1-pipérazinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(3-methylphenyl)-3-(4-methyl-1-piperazinyl)- [ACD/Index Name]
3-(4-Methyl-piperazin-1-yl)-1-m-tolyl-pyrrolidine-2,5-dione
(3R)-1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
1-(3-methylphenyl)-3-(4-methylpiperazinyl)azolidine-2,5-dione
299408-38-1 [RN]
AC1MDADB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00345406 [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: 504.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 236.7±22.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.40
    Polar Surface Area: 44 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 235.5±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-010  (Modified Grain method)
    Subcooled liquid VP: 5.68E-008 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):  1008
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5043e+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 :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2549
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9797  (months      )
   Biowin4 (Primary Survey Model) :   2.7886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1266
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7073
 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):  7.57E-006 Pa (5.68E-008 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.0745 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  671.6
      Log Koc:  2.827 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+009  hours   (1.001E+008 days)
    Half-Life from Model Lake : 2.622E+010  hours   (1.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000107        1.05         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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