ChemSpider 2D Image | 6-Acetyl-2,3,4,5-tetrahydropyridine | C7H11NO

6-Acetyl-2,3,4,5-tetrahydropyridine

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID453844

More details:

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

1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone [ACD/IUPAC Name]
1-(3,4,5,6-Tétrahydro-2-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one
1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone
27300-27-2 [RN]
2-Acetyl-3,4,5,6-tetrahydropyridine
6-Acetyl-2,3,4,5-tetrahydropyridine [Wiki]
Ethanone, 1-(3,4,5,6-tetrahydro-2-pyridinyl)- [ACD/Index Name]
[27300-27-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1446593 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1064 (estimated with error: 89) NIST Spectra mainlib_281178

    • Retention Index (Normal Alkane):

      1110 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 27300272; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C., Volatile flavor components of corn tortillas and related products, J. Agric. Food Chem., 43, 1995, 1878-1882., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 20 min; Start time: 25 min; CAS no: 27300272; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Stern, D.J., Studies on popcorn aroma and flavor volatiles, J. Agric. Food Chem., 45, 1997, 837-843., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 27300272; Active phase: OV-101; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Gas chromatography - olfactometry of glucose - proline Maillard reaction products, in American Chemical Society, Symposium Series -- Volume 543, American Chemical Society, Washington, 1994, 71-79.) NIST Spectra nist ri
      1585 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 170 C; End time: 60 min; Start time: 4 min; CAS no: 27300272; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Buttery, R.G.; Orts, W.J.; Takeoka, G.R.; Nam, Y., Volatile flavor components of rice cakes, J. Agric. Food Chem., 47, 1999, 4353-4356.) NIST Spectra nist ri
      1619 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 3 min; CAS no: 27300272; Active phase: Carbowax 20M; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Roberts, D.D.; Acree, T.E., Gas chromatography - olfactometry of glucose - proline Maillard reaction products, in American Chemical Society, Symposium Series -- Volume 543, American Chemical Society, Washington, 1994, 71-79.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 204.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 77.2±28.0 °C
Index of Refraction: 1.524
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 40.66
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 67.76
Polar Surface Area: 29 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 117.6±7.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.505  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1391
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.979E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.6853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5368
   Biowin6 (MITI Non-Linear Model):   0.6706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1154
 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):  61.3 Pa (0.46 mm Hg)
  Log Koa (Koawin est  ): 4.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-008 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.91E-006 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5573 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 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 = 0.958 (BCF = 9.081)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.89  hours
    Half-Life from Model Lake :      212.6  hours   (8.858 days)

 Removal In Wastewater Treatment:
    Total removal:               5.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                3.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            30           1000       
   Water     28.7            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 379 hr

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