ChemSpider 2D Image | LSM-22634 | C11H14N2O

LSM-22634

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID21030

More details:






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

1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro- [ACD/Index Name]
7,11-Diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
7,11-Diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
7,11-Diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
LSM-22634
(-)-Cytisine
(?)-Cytisine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS064984 [DBID]
AIDS-064984 [DBID]
AJ-738/25015479 [DBID]
C2899_SIGMA [DBID]
MFCD00075715 [DBID]
NCI60_003868 [DBID]
NCI60_030782 [DBID]
NSC407282 [DBID]
NSC685524 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1761 (estimated with error: 83) NIST Spectra mainlib_298639, replib_117563, replib_260227
    • Retention Index (Normal Alkane):

      1990 (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: 485358; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 150C (2min)=> 10C/min => 250C =>20C/min => 300C (5min); CAS no: 485358; 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: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; CAS no: 485358; 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: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; Start time: 3 min; CAS no: 485358; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Martins, A.; Wink, M.; Tei, A.; Brum-Bousquet, M.; Tillequin, F.; Rauter, A.-P., A phytochemical study of the quinolizidine alkaloids from Genista tenera by gas chromatography-mass spectrometry, Phytochem. Anal., 16, 2005, 264-266., 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: 485358; 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: 485358; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Henrichs, C.; Veen, G.; Ross, J.H.; Witte, L.; Czygan, F.-C., A survey of alkaloids in templetonia biloba (Benth.) Polhill (Fabaceae: Brongniartieae), Biochem. Syst. Ecol., 23(6), 1995, 649-654., 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: 485358; 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
      1992 (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: 485358; 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
      1995 (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: 485358; 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., 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: 485358; 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.) NIST Spectra nist ri
      1985 (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: 485358; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Greinwald, R.; Ross, J.H.; Witte, L.; Czygan, F.-C., The alkaloid pattern of Plagiocarpus axillaris (Fabaceae: Brongniartieae), Biochem. Syst. Ecol., 23(6), 1995, 645-648., 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: 485358; 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
      1987 (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: 485358; 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
      2019.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Description: 1 min at 60 0C; 60 - 120 0C at 30 deg/min; 0.5 min at 120 0C; 120 - 260 0C at 10 deg/min; hold 2 min at 260 0C; CAS no: 485358; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Priddis, C.R., Capillary Gas Chromatography of Lupin Alkaloids, J. Chromatogr., 261, 1983, 95-101.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±25.7 °C
Index of Refraction: 1.623
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 153.3±5.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-006  (Modified Grain method)
    MP  (exp database):  152.5 deg C
    Subcooled liquid VP: 0.000152 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):  1.511e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.39e+005 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5249e+005 mg/L
    Wat Sol (Exper. database match) =  439000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1762
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 10.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9364 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.9
      Log Koc:  2.954 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+008  hours   (8.391E+006 days)
    Half-Life from Model Lake : 2.197E+009  hours   (9.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.5e-005        1.34         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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