ChemSpider 2D Image | ammodendrine | C12H20N2O

ammodendrine

  • Molecular FormulaC12H20N2O
  • Average mass208.300 Da
  • Monoisotopic mass208.157562 Da
  • ChemSpider ID97269

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1-[5-(2-Piperidinyl)-3,4-dihydro-1(2H)-pyridinyl]ethanon [German] [ACD/IUPAC Name]
1-[5-(2-Piperidinyl)-3,4-dihydro-1(2H)-pyridinyl]ethanone [ACD/IUPAC Name]
1-[5-(2-Pipéridinyl)-3,4-dihydro-1(2H)-pyridinyl]éthanone [French] [ACD/IUPAC Name]
1-Acetyl-5-(2-piperidinyl)-1,2,3,4-tetrahydropyridine
ammodendrine
Ethanone, 1-[3,4-dihydro-5-(2-piperidinyl)-1(2H)-pyridinyl]- [ACD/Index Name]
Pyridine, 1-acetyl-1,2,3,4-tetrahydro-5-(2-piperidinyl)-
20824-32-2 [RN]
494-15-5 [RN]
5164-76-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U0X8I482C7 [DBID]
  • 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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