ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-1-phenyl-2,5-pyrrolidinedione | C22H24N2O2

3-(4-Benzyl-1-piperidinyl)-1-phenyl-2,5-pyrrolidinedione

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID2126410

More details:






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

2,5-Pyrrolidinedione, 1-phenyl-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Benzyl-piperidin-1-yl)-1-phenyl-pyrrolidine-2,5-dione
(3S)-3-(4-benzylpiperidin-1-yl)-1-phenylpyrrolidine-2,5-dione
1-phenyl-3-[4-benzylpiperidyl]azolidine-2,5-dione
3-(4-benzylpiperidin-1-yl)-1-phenylpyrrolidine-2,5-dione
311317-67-6 [RN]
5531-10-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5531102 [DBID]
A1227/0056599 [DBID]
AG-205/36868055 [DBID]
BAS 00485332 [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: 555.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 250.2±20.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 35.33
    ACD/KOC (pH 5.5): 276.40
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 180.86
    ACD/KOC (pH 7.4): 1414.92
    Polar Surface Area: 41 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 286.4±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) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  554.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.49E-012  (Modified Grain method)
        Subcooled liquid VP: 1.1E-009 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):  12.25
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.22 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 :   1.43E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.055E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -8.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.413
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6872
       Biowin2 (Non-Linear Model)     :   0.5033
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1435  (months      )
       Biowin4 (Primary Survey Model) :   2.9983  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2593
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3997
     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):  1.47E-007 Pa (1.1E-009 mm Hg)
      Log Koa (Koawin est  ): 11.413
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  20.5 
           Octanol/air (Koa) model:  0.0635 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.836 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.7377 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.869 Hrs
       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    :  4.121E+004
          Log Koc:  4.615 
    
     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 = 1.747 (BCF = 55.79)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.643E+006  hours   (3.184E+005 days)
        Half-Life from Model Lake : 8.338E+007  hours   (3.474E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  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       0.0444          1.74         1000       
       Water     14.6            1.44e+003    1000       
       Soil      84.8            2.88e+003    1000       
       Sediment  0.564           1.3e+004     0          
         Persistence Time: 1.66e+003 hr
    
    
    
    
                        

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