1-Acetyl-5-(2-piperidinyl)-1,2,3,4-tetrahydropyridine C12H20N2O structure

C12H20N2O structure
Molecular Formula C12H20N2O
Average mass 208.300 Da
Density 1.1±0.1 g/cm3
Boiling Point 375.1±41.0 °C at 760 mmHg
Flash Point 180.6±27.6 °C
Molar Refractivity 59.9±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 39.9±3.0 dyne/cm
Molar Volume 196.2±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1846 (estimated with error: 89) NIST Spectra mainlib_47444
    • Retention Index (Normal Alkane):

      1856 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 320 C; CAS no: 494155; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kite, G.C.; Pennington, R.T., Quinolizidine alkaloid status of Styphnolobium and Cladrastis (Leguminosae), Biochem. Syst. Ecol., 31, 2003, 1409-1416.) NIST Spectra nist ri
      1865 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100 0C (1 min) ^ 40 0C/min -> 200 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 494155; Active phase: DB-5 MS; Data type: Normal alkane RI; Authors: Cook, D.; Lee, S.T.; GArdner, D.R.; Pfister, J.A.; Welch, K.D.; Green, B.T.; Davis, T.Z.; Panter, K.E., The alkaloids profiles of lupinus sulphureus, J. Agric. Food Chem., 57(4), 2009, 1646-1653., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 150C(2min)=> 10C/min=> 250C=>20C/min=> 300C (10min); CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Ross, J.H.; Witte, L.; Czygan, F.-C., Alkaloids of Templetonia incana, Biochem. Syst. Ecol., 24(5), 1996, 423-426., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 150 0C (2 min) ^15 0C/min -> 250 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 494155; Active phase: DB-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: El-Shazly, A.; Ateya, A.-M.M.; Wink, M., Quinolizidine alkaloid profiles of lupunus varius orientalis. L. albus albus, L. hartwegii, and L. densiflorus, Z. Naturforsch., 56c, 2001, 21-30., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; CAS no: 494155; Active phase: DB-1; Data type: Normal alkane RI; Authors: Wink, M.; Meissner, C.; Witte, L., Patterns of quinolizidine alkaloids in 56 species of the genus Lupinus, Phytochemistry, 38(1), 1995, 139-153., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 180 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 494155; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Przybylak, J.K.; Ciesiolka, D.; Wysocka, W.; Garcia-Lopez, P.M.; Ruiz-Lopez, M.A.; Wysocki, W.; Gulewicz, K., Alkaloid profiles of Mexican wild lupin and an effect of alkaloid preparation from Lupinus exaltatus seeds on growth and yield of paprika (Capsicum annuum L.), Ind. Crops Prod., 21, 2005, 1-7., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 270 C; CAS no: 494155; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Wink, M.; Witte, L.; Hartmann, T.; Theuring, C.; Volz. V., Accumulation of quinolizidine alkaloids in plants and cell suspension cultures: genera lupinus, cytisus, baptisia, genista, laburnum, and sophora, Planta Medica, 48(4), 1983, 253-257., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 270 C; CAS no: 494155; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Wink, M.; Witte, L.; Hartmann. T., Quinolizidine Alkaloid Composition of Plants and of Photomixotrophis Cell Suspension Cultures of Sarothamnus scoparius and Orobanche rapum-genistae, Planta Medica, 43, 1981, 342-352., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 270 C; CAS no: 494155; Active phase: DB-1; Data type: Normal alkane RI; Authors: Planchuelo-Ravelo, A.M.; Wink, M., Alkaloid composition of Lupinus-albescens (Fabaceae) from South America, Z. Naturforsch. C:, 48(5-6), 1993, 414-416., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Bachmann, P.; Lewis, G.; Witte, L.; Czygan, F.-C., Alkaloids of the genus Poecilanthe (Leguminosae: Papilionoideae), Biochem. Syst. Ecol., 23(5), 1995, 547-553., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Kirch, J.; Veit, M.; Watzig, Greinwald; Czygan, F.-C., Alkaloidal variation in Genista Iobelii s.l. (Fabaceae), Biochem. Syst. Ecol., 23(6), 1995, 635-643.) NIST Spectra nist ri
      1873 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 120C (2min) =>10C/min =>250C =>15C/min =>300C; CAS no: 494155; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Asres, K.; Tei, A.; Wink, M., Quinolizidine alkaloids from the East-African legume Dicraeopetalum stipulare harms, Biochem. Syst. Ecol., 25(4), 1997, 305-308.) NIST Spectra nist ri
      1860 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 150C (2min) => 10C/min =>250C => 20C/min =>300C (5min); CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Witte, L.; Wray, V.; Czygan, F.-C., The alkaloid pattern of Cytisophyllum sessilitolium (Fabaceae-Genisteae), Biochem. Syst. Ecol., 19(3), 1991, 253-258., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 150C (2min)=> 10C/min => 250C =>20C/min => 300C (5min); CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; van Rensen, I.; Veit, M.; Canto, P.; Witte, L., A chemical dichotomy in quinolizidine alkaloid accumulation within the section Spartioides of the genus Genista (Fabaceae: Genisteae), Biochem. Syst. Ecol., 23(1), 1995, 89-97., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 494155; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Canto, P.; Bachmann, P.; Witte, L.; Czygan, F.-C., Distribution and taxdonomic significance of alkaloids in the Genista cinerea agregat, Biochem. Syst. Ecol., 20(1), 1992, 75-81.) NIST Spectra nist ri
      1863 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 494155; Active phase: DB-1; Data type: Normal alkane RI; Authors: van Wyk, B.-E.; Greinwald, R.; Witte, L., Alkaloid variation in the Lupinus pusillus group (Fabaceae: tribe Genisteae), Biochem. Syst. Ecol., 23(5), 1995, 533-537.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 375.1±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.6±27.6 °C
Index of Refraction: 1.522
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 196.2±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) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-005 (Modified Grain method)
 Subcooled liquid VP: 0.00022 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): 2115
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.3922e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.16E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: -8.889 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.379
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0124
 Biowin2 (Non-Linear Model) : 0.9792
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7091 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7959 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4095
 Biowin6 (MITI Non-Linear Model): 0.2121
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5082
 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): 0.0293 Pa (0.00022 mm Hg)
 Log Koa (Koawin est ): 10.379
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000102 
 Octanol/air (Koa) model: 0.00587 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00368 
 Mackay model : 0.00812 
 Octanol/air (Koa) model: 0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 174.6289 E-12 cm3/molecule-sec
 Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.735 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1519
 Log Koc: 3.182 

 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 = 0.448 (BCF = 2.803)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 3.16E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.674E+007 hours (1.114E+006 days)
 Half-Life from Model Lake : 2.917E+008 hours (1.216E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 0.000363 1.05 1000 
 Water 33.1 900 1000 
 Soil 66.8 1.8e+003 1000 
 Sediment 0.0832 8.1e+003 0 
 Persistence Time: 1.18e+003 hr




 

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