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ChemSpider 2D Image | 1-(4-Pyridinylmethyl)-4-piperidinone | C11H14N2O

1-(4-Pyridinylmethyl)-4-piperidinone

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID9173007

More details:

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

1-(4-Pyridinylmethyl)-4-piperidinon [German] [ACD/IUPAC Name]
1-(4-Pyridinylmethyl)-4-piperidinone [ACD/IUPAC Name]
1-(4-Pyridinylméthyl)-4-pipéridinone [French] [ACD/IUPAC Name]
1-(pyridin-4-ylmethyl)piperidin-4-one
126832-82-4 [RN]
1-Pyridin-4-yl-methylpiperidin-4-one
4-Piperidinone, 1-(4-pyridinylmethyl)- [ACD/Index Name]
MFCD05864751 [MDL number]
[126832-82-4] [RN]
1-((Pyridine-4-yl)methyl)piperidine-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 337.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 157.9±23.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.14
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.92
    Polar Surface Area: 33 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 165.5±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000946 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):  1e+006
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.431E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2017
   Biowin6 (MITI Non-Linear Model):   0.1062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8587
 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):  0.126 Pa (0.000946 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000858 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0812 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.4
      Log Koc:  2.642 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+008  hours   (2.214E+007 days)
    Half-Life from Model Lake : 5.796E+009  hours   (2.415E+008 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       2.13e-005       1.77         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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