ChemSpider 2D Image | 3,6,8-Trimethyl-2-methylenetricyclo[5.3.1.0~3,8~]undecane | C15H24

3,6,8-Trimethyl-2-methylenetricyclo[5.3.1.03,8]undecane

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID453358

More details:






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

1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene- [ACD/Index Name]
3,6,8-Trimethyl-2-methylenetricyclo[5.3.1.03,8]undecane [ACD/IUPAC Name]
3,6,8-Triméthyl-2-méthylènetricyclo[5.3.1.03,8]undécane [French] [ACD/IUPAC Name]
3,6,8-Trimethyl-2-methylentricyclo[5.3.1.03,8]undecan [German] [ACD/IUPAC Name]
1,6-Methanonaphthalene, decahydro-1,4,8a-trimethyl-9-methylene-, (1S,4S,4aS,6R,8aS)-(-)-
Seychellene

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1275 (estimated with error: 174) NIST Spectra mainlib_378239
    • Retention Index (Normal Alkane):

      1464 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 20085932; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Santos, P.R.; Moreira, D.L.; Guimaraes, E.F.; Kaplan, M.A.C., Essential oil analysis of 10 piperaceae species from the Brazilian Atlantic forest, Phytochemistry, 58, 2001, 547-551.) NIST Spectra nist ri
      1456 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 20085932; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 34, 2006, 371-375.) NIST Spectra nist ri
      1460 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (1 min) ^ 10 0C/min -> 120 0C ^ 0.5 0C/min -> 150 0C ^ 20 0C/min -> 280 0C (5 min); CAS no: 20085932; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Navickiene, H.M.D.; Morandim, A.A.; Alecio, A.C.; Regasini, L.O.; Bergamo, D.C.B.; Telascrea, M.; Cavalheiro, A.J.; Lopes, M.N.; Bolzani, V.S.; Furlan, M.; Marques, M.O.M.; Young, M.C.M.; Kato, M.J., Composition and antifungal activity of essential oils from Piper aduncum, Piper arboreum and Piper tuberculatum, Quim. Nova, 29(3), 2006, 467-470., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min) =>10C/min=>250C (5min); CAS no: 20085932; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 15(4), 2004, 64-68.) NIST Spectra nist ri
      1457 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M., Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations, J. Chromatogr. A, 1025, 2004, 51-56.) NIST Spectra nist ri
      1459 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O., Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb., Phytochemistry, 61, 2002, 37-40.) NIST Spectra nist ri
      1448 (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: 3 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 20085932; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Novak, J.; Novak, S.; Bitsch, C.; Franz, C.M., Essential oil composition of underground parts of Valeriana celtica ssp. from Austria and Italy, Flavour Fragr. J., 15, 2000, 40-42.) NIST Spectra nist ri
      1669 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 20085932; Active phase: Supelcowax-10; Carrier gas: He; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Proceedings of the 10th International Congress of Essential Oils, Fragrances, and Flavors, Washington, DC, 1986, 951-959., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 2 min; CAS no: 20085932; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Ramaswami, S.K.; Briscese, P.; Gargiullo, R.J.; von Geldern, T., Sesquiterpene hydrocarbons: from mass confusion to orderly line-up, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 951-980.) NIST Spectra nist ri
    • Retention Index (Linear):

      1460 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Telascrea, M.; de Araujo, C.C.; Marques, M.O.M.; Facanali, R.; de Moraes, P.L.R.; Cavalheiro, A.J., Essential oil from leaves of Cryptocarya mandioccana Meisner (Lauraceae): Composition and intraspecific chemical variability, Biochem. Syst. Ecol., 35, 2007, 222-232., 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: 3 K/min; Start T: 60 C; End T: 240 C; Start time: 2 min; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Batista-Pereira, L.G.; Fernandes, J.B.; Correa, A.G.; da Silva, M.F.G.F.; Vieira, P.C., Electrophysiological responses of eucalyptus brown looper Thyrinteina arnobia to essential oils of seven Eucalyptus species, J. Braz. Chem. Soc., 17(3), 2006, 555-561., 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: 3 K/min; Start T: 60 C; End T: 240 C; Start time: 2 min; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Maia, B.H.L.N.S.; de Paula, J.R.; Sant'Ana, J.; da Silva, M.F.G.F.; Fernandes, J.B.; Vieira, P.C.; Costa, M.S.S.; Ohashi, O.S.; Silva, J.N.M., Essential oils of Toona and Cedrela species (Meliaceae): Taxonomic and ecological implications, J. Braz. Chem. Soc., 11(6), 2000, 629-639.) NIST Spectra nist ri
      1458 (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: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 20085932; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Silva-Brandao, K.L.; Solferini, V.N.; Trigo, J.R., Chemical and phylogenetic relationships among Aristolochia L. (Aristolochiaceae) from southeastern Brazil, Biochem. Syst. Ecol., 34, 2006, 291-302.) NIST Spectra nist ri
      1459 (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: 3 K/min; Start T: 60 C; End T: 240 C; Start time: 2 min; CAS no: 20085932; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Maia, B.H.L.N.S.; de Paula, J.R.; Sant'Ana, J.; da Silva, M.F.G.F.; Fernandes, J.B.; Vieira, P.C.; Costa, M.S.S.; Ohashi, O.S.; Silva, J.N.M., Essential oils of Toona and Cedrela species (Meliaceae): Taxonomic and ecological implications, J. Braz. Chem. Soc., 11(6), 2000, 629-639.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 250.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.8±0.8 kJ/mol
Flash Point: 101.1±5.8 °C
Index of Refraction: 1.508
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7513.31
ACD/KOC (pH 5.5): 20697.19
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7513.31
ACD/KOC (pH 7.4): 20697.19
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 217.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0456  (Modified Grain method)
    Subcooled liquid VP: 0.071 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):  0.2525
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032021 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3890
   Biowin6 (MITI Non-Linear Model):   0.1589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.9156
     BioHC Half-Life (days)     : 8234.3984

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.47 Pa (0.071 mm Hg)
  Log Koa (Koawin est  ): 4.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  6.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  4.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4472 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.186E+004
      Log Koc:  4.340 

 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 = 3.519 (BCF = 3305)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.27  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    57.23  percent
    Total to Air:               41.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           3.25         1000       
   Water     7.75            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  47.7            8.1e+003     0          
     Persistence Time: 957 hr




                    

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