ChemSpider 2D Image | piperidone | C5H9NO

piperidone

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID12144

More details:






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

211-622-9 [EINECS]
2-Piperidinon [German] [ACD/IUPAC Name]
2-Piperidinone [ACD/Index Name] [ACD/IUPAC Name]
2-Pipéridinone [French] [ACD/IUPAC Name]
2-Piperidone
675-20-7 [RN]
a-Piperidone
Piperidin-2-on
piperidin-2-one
piperidinone
More...

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

94570_FLUKA [DBID]
AI3-33342 [DBID]
AIDS124251 [DBID]
AIDS-124251 [DBID]
CCRIS 4693 [DBID]
NCI60_001574 [DBID]
NSC 18894 [DBID]
NSC 2305 [DBID]
NSC18894 [DBID]
NSC2305 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14672]
    • Safety:

      20/21/22 Novochemy [NC-14672]
      20/21/36/37/39 Novochemy [NC-14672]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12271
      GHS07; GHS09 Novochemy [NC-14672]
      H332; H403 Novochemy [NC-14672]
      P305+P351+P338; P376; P270 Novochemy [NC-14672]
      Warning Novochemy [NC-14672]
      Xn Novochemy [NC-14672]
    • Chemical Class:

      A <locant>delta</locant>-lactam that is piperidine which is substituted by an oxo group at position 2. ChEBI CHEBI:77761
  • Gas Chromatography
    • Retention Index (Kovats):

      883 (estimated with error: 83) NIST Spectra mainlib_142112, replib_153067, replib_1023, replib_230780
    • Retention Index (Linear):

      2095 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 27154434; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      2124 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 27154434; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 133.1±3.4 °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: -0.89
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.81
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.81
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) =  0.17
    Log Kow (Exper. database match) =  -0.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0144  (Modified Grain method)
    MP  (exp database):  39.5 deg C
    BP  (exp database):  256 deg C
    VP  (exp database):  4.38E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00609 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.906e+005
       log Kow used: -0.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.534e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.463E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (exp database)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.8169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2118
 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):  0.812 Pa (0.00609 mm Hg)
  Log Koa (Koawin est  ): 5.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-006 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  8.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9652 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.1
      Log Koc:  1.493 

 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: -0.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+004  hours   (1272 days)
    Half-Life from Model Lake :  3.33E+005  hours   (1.388E+004 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       0.363           15.1         1000       
   Water     40.6            360          1000       
   Soil      59              720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 511 hr




                    

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