ChemSpider 2D Image | Cedr-8(15)-ene | C15H24

Cedr-8(15)-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID92509

More details:






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

1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene- [ACD/Index Name]
Cedr-8(15)-en [German] [ACD/IUPAC Name]
Cedr-8(15)-ene [ACD/IUPAC Name]
Cédr-8(15)-ène [French] [ACD/IUPAC Name]
(+)-β-Cedrene
2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0?,?]undecane
β-Cedrene
  • Gas Chromatography
    • Retention Index (Kovats):

      1398 (estimated with error: 39) NIST Spectra mainlib_141090, mainlib_156112, replib_109755
    • Retention Index (Normal Alkane):

      1393 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 11028425; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul J.; Perez-Alonso M.J.; Velasco-Negueruela A.; Ballesteros M.T.; Sanz J., Essential oil composition of Sideritis hirsuta L. from Guadalajara Province, Spain, Flavour Fragr. J., 21, 2006, 410-415.) NIST Spectra nist ri
      1378 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 3 0C/min -> 75 0C ^ 4 0C/min -> 115 0C ^ 6 0C/min -> 312 0C; CAS no: 11028425; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hafez, S.S.; Abdel-Salam, H.A., chemical composition and antimicrobial activity of the volatile constituents of thuja occidentalis L. growing in Egipt, Alexandria J. Pharm. Sci., 18(1), 2004, 41-47.) NIST Spectra nist ri
      1382 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; CAS no: 11028425; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the volatile components of Ageratina adenophora Spreng., growing in the Canary Islands, J. Chromatogr. A, 947, 2002, 327-331.) NIST Spectra nist ri
      1411 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 11028425; Active phase: SE-30; Data type: Normal alkane RI; Authors: Nigam, I.C.; Levi, L., Essential oils and their constituents. XXXII. Gas chromatography of sesquiterpene hydrocarbons, J. Chromatogr., 23, 1966, 217-226.) NIST Spectra nist ri
      1426.8 (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: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 11028425; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) NIST Spectra nist ri
      1380 (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: 280 C; Start time: 30 min; CAS no: 11028425; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Scorciapino, A., Chemical composition of the essential oil and supercritical CO2 extract of Commiphora myrrha (Nees) Engl. and of Acorus calamus L., J. Agric. Food Chem., 53, 2005, 7939-7943.) NIST Spectra nist ri
      1399 (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: 280 C; CAS no: 11028425; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Slavkovska, V.; Couladis, M.; Bojovic, S.; Tzakou, O.; Pavlovic, M.; Lakusic, B.; Jancic, R., Essential oil and its systematic significance in species of Micromeria Bentham from Serbia & Montenegro, Plant Systematics and Evolution, 255, 2005, 1-15.) NIST Spectra nist ri
      1422 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C =>10C/min =>160C =>12C/min =>300C (5min); CAS no: 11028425; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Deng, C.; Li, N.; Zhang, X., Rapid determination of essential oil in Acorus tatarinowii Schott. by pressurized hot water extraction followed by solid-phase microextraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 1059, 2004, 149-155.) NIST Spectra nist ri
      1373 (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: 280 C; End time: 30 min; CAS no: 11028425; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Porcedda, A.P.S.; Casu, R.; Pierucci, P., Chemical composition of the oil and supercritical CO2 extract of Schinus molle L., Flavour Fragr. J., 19, 2004, 554-558.) NIST Spectra nist ri
      1381 (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: 280 C; CAS no: 11028425; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pitarokili, D.; Tzakou, O.; Loukis, A.; Harvala, C., Volatile metabolites from Salvia fruticosa as antifungal agents in soilborne pathogens, J. Agric. Food Chem., 51, 2003, 3294-3301.) NIST Spectra nist ri
      1446 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; CAS no: 11028425; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Benevides, P.J.C.; Young, M.C.M.; Bolzani, V.S., Composicao quimica e atevidade antifungica do oleo essencial de psychotria spectabillis L. (Rubiaceae), 2002.) NIST Spectra nist ri
      1430.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (2 min) ^ 8 K/min -> 120 0C (2 min) ^ 5 K/min -> 220 0C ^ 10 K/min -> 250 0C (20 min); CAS no: 11028425; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
    • Retention Index (Linear):

      1415.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 11028425; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) NIST Spectra nist ri
      1397 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 7 min; CAS no: 11028425; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Sartoratto, A.; Machado, A.L.M.; Delarmelina, C.; Figueira, G.M.; Duarte, M.C.T.; Rehder, V.L.G., Composition and antimicrobial activity of essential oils from aromatic plants used in Brazil, Braz. J. Microbiol., 35, 2004, 275-280.) NIST Spectra nist ri
      1449 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 11028425; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shang, C.; Hu, Y.; Deng, C.; Hu, K., Rapid determination of volatile constituents of Michelia alba flowers by gas chromatography-mass spectrometry with solid-phase microextraction, J. Chromatogr. A, 942, 2002, 283-288.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.8 kJ/mol
Flash Point: 110.0±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: 6.37
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13781.49
ACD/KOC (pH 5.5): 31951.86
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13781.49
ACD/KOC (pH 7.4): 31951.86
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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0841  (Modified Grain method)
    Subcooled liquid VP: 0.119 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):  0.03316
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.853E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.2176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6131
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5463
     BioHC Half-Life (days)     : 3518.1130

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 5.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  5.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  4.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3181 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 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): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+004
      Log Koc:  4.336 

 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 = 4.309 (BCF = 2.039e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.386 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.465  hours
    Half-Life from Model Lake :      136.1  hours   (5.673 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.94  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    69.88  percent
    Total to Air:               27.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0799          3.36         1000       
   Water     2.62            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 2.44e+003 hr




                    

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