ChemSpider 2D Image | 1-Benzyl-4-methyl-3-piperidinone | C13H17NO

1-Benzyl-4-methyl-3-piperidinone

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID10740051

More details:






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

1-Benzyl-4-methyl-3-piperidinon [German] [ACD/IUPAC Name]
1-Benzyl-4-methyl-3-piperidinone [ACD/IUPAC Name]
1-Benzyl-4-méthyl-3-pipéridinone [French] [ACD/IUPAC Name]
1-benzyl-4-methylpiperidin-3-one
32018-96-5 [RN]
3-Piperidinone, 4-methyl-1-(phenylmethyl)- [ACD/Index Name]
[32018-96-5] [RN]
1-Benzyl-4-methyl-piperidin-3-one
4-Methyl-1-(Phenylmethyl)-3-Piperidinone
MFCD16619159 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 302.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 128.1±15.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 2.59
    ACD/KOC (pH 5.5): 42.87
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.91
    ACD/KOC (pH 7.4): 213.95
    Polar Surface Area: 20 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 192.3±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) =  2.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000173  (Modified Grain method)
        Subcooled liquid VP: 0.000792 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):  5272
           log Kow used: 2.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9543.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.08E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.778E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.24  (KowWin est)
      Log Kaw used:  -5.900  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.140
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5804
       Biowin2 (Non-Linear Model)     :   0.3198
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4947  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1977
       Biowin6 (MITI Non-Linear Model):   0.0933
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2971
     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):  0.106 Pa (0.000792 mm Hg)
      Log Koa (Koawin est  ): 8.140
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.84E-005 
           Octanol/air (Koa) model:  3.39E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00103 
           Mackay model           :  0.00227 
           Octanol/air (Koa) model:  0.0027 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 103.5304 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.240 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  724.9
          Log Koc:  2.860 
    
     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 = 1.022 (BCF = 10.53)
           log Kow used: 2.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.71E+004  hours   (1129 days)
        Half-Life from Model Lake : 2.958E+005  hours   (1.233E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.54  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.44  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       0.0896          2.48         1000       
       Water     24.2            900          1000       
       Soil      75.6            1.8e+003     1000       
       Sediment  0.128           8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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