ChemSpider 2D Image | 10-Allyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one | C14H22N2O

10-Allyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID454957

More details:

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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro-4-(2-propen-1-yl)- [ACD/Index Name]
10-Allyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-on [German] [ACD/IUPAC Name]
10-Allyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one [ACD/IUPAC Name]
10-Allyl-7,11-diazatricyclo[7.3.1.02,7]tridécan-6-one [French] [ACD/IUPAC Name]
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro-4-(2-propenyl)-, [1S-(1α,4α,5α,11aα)]-
angustifoline
Jamaicensine

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2018 (estimated with error: 83) NIST Spectra mainlib_11244, replib_11122

    • Retention Index (Normal Alkane):

      2104 (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: 10 K/min; Start T: 120 C; End T: 260 C; End time: 10 min; Start time: 3 min; CAS no: 550436; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Torres, K.B.; Quintos, N.R.; Necha, L.L.B.; Wink, M., Alkaloid profile of leaves and seeds of Lupinus hintonii C.P. Smith, Z. Naturforsch., 57c, 2002, 243-247.) NIST Spectra nist ri
      2083 (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: 550436; 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: 550436; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 550436; 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
      2080 (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: 550436; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 550436; 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.) NIST Spectra nist ri
      2085 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 150 0C (2 min) ^ 15 0C/min -> 250 0C ^ 25 0C/min -> 200 0C (10 min); CAS no: 550436; Active phase: SE-54; Carrier gas: Helium; Phase thickness: 0.16 um; Data type: Normal alkane RI; Authors: Detzel, A.; Wink, M., Attraction. deterrence or intoxication of bees (Apis mellifera) by plant allelochemicals, Chemoecology, 4(1), 1993, 8-18., 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: 550436; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 550436; 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
      2085.3 (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: 550436; 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
      2079 (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: 550436; 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.) 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: 377.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±24.8 °C
Index of Refraction: 1.554
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.05
Polar Surface Area: 32 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 212.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  410.5
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9928.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -9.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0000
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4110
   Biowin6 (MITI Non-Linear Model):   0.0978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3114
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 11.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  0.0871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5606 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5302
      Log Koc:  3.724 

 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 = 0.965 (BCF = 9.223)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.999E+007  hours   (3.749E+006 days)
    Half-Life from Model Lake : 9.817E+008  hours   (4.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       9.27e-005       1.44         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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