ChemSpider 2D Image | 1-pyridin-4-ylpiperidin-4-one | C10H12N2O

1-pyridin-4-ylpiperidin-4-one

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID9507739

More details:

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

1-(4-Pyridinyl)-4-piperidinon [German] [ACD/IUPAC Name]
1-(4-Pyridinyl)-4-piperidinone [ACD/IUPAC Name]
1-(4-Pyridinyl)-4-pipéridinone [French] [ACD/IUPAC Name]
1-(pyridin-4-yl)piperidin-4-one
126832-81-3 [RN]
1-pyridin-4-ylpiperidin-4-one
2,3,5,6-Tetrahydro-[1,4']bipyridinyl-4-one
4-Piperidinone, 1-(4-pyridinyl)- [ACD/Index Name]
MFCD09030756 [MDL number]
[126832-81-3] [RN]
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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, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 340.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.9±25.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.03
    ACD/LogD (pH 5.5): -2.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 33 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 151.4±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000471  (Modified Grain method)
    Subcooled liquid VP: 0.00202 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):  3.226e+004
       log Kow used: 0.29 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -8.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3107
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2991
   Biowin6 (MITI Non-Linear Model):   0.1678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8514
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 9.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  0.000265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.0208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2855 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.98
      Log Koc:  1.732 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+007  hours   (7.343E+005 days)
    Half-Life from Model Lake : 1.923E+008  hours   (8.011E+006 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       0.000606        2.64         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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