ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-{4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2,5-pyrrolidinedione | C22H28ClN3O3

1-(4-Chlorophenyl)-3-{4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2,5-pyrrolidinedione

  • Molecular FormulaC22H28ClN3O3
  • Average mass417.929 Da
  • Monoisotopic mass417.181915 Da
  • ChemSpider ID2255068

More details:

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

1-(4-Chlorophenyl)-3-{4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-{4-[(4-méthyl-1-pipéridinyl)carbonyl]-1-pipéridinyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-{4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-chlorophenyl)-3-[4-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl]- [ACD/Index Name]
1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
1-(4-Chloro-phenyl)-3-[4-(4-methyl-piperidine-1-carbonyl)-piperidin-1-yl]-pyrrolidine-2,5-dione
1-(4-chlorophenyl)-3-{4-[(4-methylpiperidin-1-yl)carbonyl]piperidin-1-yl}pyrrolidine-2,5-dione
1-(4-chlorophenyl)-3-{4-[(4-methylpiperidyl)carbonyl]piperidyl}azolidine-2,5-dione
727682-40-8 [RN]
piperidine, 1-[[1-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinyl]carbonyl]-4-methyl-

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

A3787/0160796 [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: 652.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.5±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 35.53
    ACD/KOC (pH 5.5): 395.85
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.63
    ACD/KOC (pH 7.4): 608.74
    Polar Surface Area: 61 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 324.9±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  39.34
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.2 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 :   9.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.143E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -13.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3710
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7600  (months      )
   Biowin4 (Primary Survey Model) :   2.9968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2351
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6320
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 15.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  729 
   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 = 168.0272 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 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    :  1.03E+005
      Log Koc:  5.013 

 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 = 0.905 (BCF = 8.028)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+012  hours   (5.043E+010 days)
    Half-Life from Model Lake :  1.32E+013  hours   (5.501E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.000471        1.53         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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