ChemSpider 2D Image | 3-Piperidinone | C5H9NO

3-Piperidinone

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID10740882

More details:

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

3-Piperidinon [German] [ACD/IUPAC Name]
3-Piperidinone [ACD/Index Name] [ACD/IUPAC Name]
3-Pipéridinone [French] [ACD/IUPAC Name]
50717-82-3 [RN]
Piperidin-3-One
[50717-82-3] [RN]
3-ketopiperidine
3-Piperidone
3-PIPERIDONE HCl
74279-87-1 [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: 1.0±0.1 g/cm3
    Boiling Point: 179.1±33.0 °C at 760 mmHg
    Vapour Pressure: 1.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.5±3.0 kJ/mol
    Flash Point: 87.2±25.5 °C
    Index of Refraction: 1.449
    Molar Refractivity: 26.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.72
    ACD/LogD (pH 5.5): -2.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.94
    Polar Surface Area: 29 Å2
    Polarizability: 10.5±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 99.0±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.539  (Modified Grain method)
    Subcooled liquid VP: 0.565 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: -0.10 (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 :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8610
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.7611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  75.3 Pa (0.565 mm Hg)
  Log Koa (Koawin est  ): 5.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-008 
       Octanol/air (Koa) model:  3.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-006 
       Mackay model           :  3.19E-006 
       Octanol/air (Koa) model:  2.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5407 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.551
      Log Koc:  0.932 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4451  hours   (185.5 days)
    Half-Life from Model Lake : 4.864E+004  hours   (2027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.38            3            1000       
   Water     46.8            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 358 hr

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