ChemSpider 2D Image | 2-acetyl-1,4,5,6-tetrahydropyridine | C7H11NO

2-acetyl-1,4,5,6-tetrahydropyridine

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID453748

More details:

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

1-(1,4,5,6-Tetrahydro-2-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(1,4,5,6-Tetrahydro-2-pyridinyl)ethanone [ACD/IUPAC Name]
1-(1,4,5,6-Tétrahydro-2-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(1,4,5,6-tetrahydropyridin-2-yl)ethanone
25343-57-1 [RN]
2-acetyl-1,4,5,6-tetrahydropyridine
6-acetyl-1,2,3,4-tetrahydropyridine
Ethanone, 1-(1,4,5,6-tetrahydro-2-pyridinyl)- [ACD/Index Name]
2-Acetyltetrahydropyridine
MFCD09864871
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1524359 [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1172 (estimated with error: 89) NIST Spectra mainlib_281179, replib_121561, replib_248992

    • Retention Index (Normal Alkane):

      1017 (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: 25343571; 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: 25343571; 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.) NIST Spectra nist ri
      1018 (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: 25343571; 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
      1049 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Heat rate: 6 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 25343571; Active phase: SE-54; Substrate: Chromosorb G AW DMCS (100-120 mesh); Data type: Normal alkane RI; Authors: Schieberle, P., Primary odorants in popcorn, J. Agric. Food Chem., 39(6), 1991, 1141-1144.) NIST Spectra nist ri

    • Retention Index (Linear):

      1061 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 25343571; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hill, V.M.; Isaacs, N.S.; Ledward, D.A.; Ames, J.M., Effect of high hydrostatic pressure on the volatile components of a glucose-lysine model system, J. Agric. Food Chem., 47, 1999, 3675-3681.) NIST Spectra nist ri
      1062 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 25343571; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hill, V.M.; Isaacs, N.S.; Ledward, D.A.; Ames, J.M., Effect of high hydrostatic pressure on the volatile components of a glucose-lysine model system, J. Agric. Food Chem., 47, 1999, 3675-3681.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.1±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 129.2±27.2 °C
Index of Refraction: 1.475
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.33
Polar Surface Area: 29 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 125.0±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.154  (Modified Grain method)
    Subcooled liquid VP: 0.178 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):  1.336e+005
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5464e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -5.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.8685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9245  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5566
   Biowin6 (MITI Non-Linear Model):   0.5544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1083
 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):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 6.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2739 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.07
      Log Koc:  1.416 

 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 = 0.079 (BCF = 1.201)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2900  hours   (120.8 days)
    Half-Life from Model Lake : 3.172E+004  hours   (1322 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.227           1.69         1000       
   Water     43.6            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 361 hr

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