ChemSpider 2D Image | 1,4,4,7-Tetramethyltricyclo[5.3.1.0~2,6~]undecan-11-ol | C15H26O

1,4,4,7-Tetramethyltricyclo[5.3.1.02,6]undecan-11-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID454619

More details:






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

1,4,4,7-Tetramethyltricyclo[5.3.1.02,6]undecan-11-ol [ACD/IUPAC Name]
1,4,4,7-Tetramethyltricyclo[5.3.1.02,6]undecan-11-ol [German] [ACD/IUPAC Name]
1,4,4,7-Tétraméthyltricyclo[5.3.1.02,6]undécan-11-ol [French] [ACD/IUPAC Name]
4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl- [ACD/Index Name]
11-Apollanol
4,8-Methanoazulen-9-ol, 1,2,3,3aα,4,5,6,7,8,8aα-decahydro-2,2,4β,8β-tetramethyl-
4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl-, stereoisomer
4586-22-5 [RN]
α-Caryophyllene alcohol
α-Caryophyllenol
  • Gas Chromatography
    • Retention Index (Kovats):

      1593 (estimated with error: 41) NIST Spectra mainlib_10451
      1568 (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: 4586225; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Roussis, V.; Tsoukatou, M.; Petrakis, P.V.; Chinou, I.; Skoula, M.; Harborne, J.B., Volatile constituents of four Helichrysum species growing in Greece, Biochem. Syst. Ecol., 28, 2000, 163-175.) NIST Spectra nist ri
      1563 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; Start time: 5 min; CAS no: 4586225; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Siani, A.C.; Ramos, M.F.S.; Menezes-de-Lima, O., Jr.; Ribeiro-dos-Santos, R.; Fernadez-Ferreira, E.; Soares, R.O.A.; Rosas, E.C.; Susunaga, G.S.; Guimaraes, A.C.; Zoghbi, M.G.B.; Henriques, M.G.M.O., Evaluation of anti-inflammatory-related activity of essential oils from the leaves and resin of species of Protium, J. Ethnopharmacol., 66, 1999, 57-69.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1556 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4586225; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4586225; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1569 (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 (10 min) ^ 3 oC/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 4586225; Active phase: HP-5 MS; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Setzer, W.N.; Stokes, S.L.; Penton, A.F.; Takaku, S.; Haber, W.A.; Hansell, E.; Caffrey, C.R.; McKerrow, J.H., Cruzain inhibitory activity of leaf essential oils of neotropical Lauraceae and essential oil components, Natural Product Communications, 2(12), 2007, 1203-1210.) NIST Spectra nist ri
      1554 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 110C(2min) => 3C/min=> 130C => 8.5C => 290C; CAS no: 4586225; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lima, S.R.M.; Veiga, V.F., Jr.; Christo, H.B.; Pinto, A.C.; Fernandes, P.D., In vivo and in vitro studies on the anticancer activity of Copaifera multijuga Hayne and its fractions, Phytother. Res., 17, 2003, 1048-1053.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 120.2±10.9 °C
Index of Refraction: 1.515
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 789.29
ACD/KOC (pH 5.5): 4125.17
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 789.29
ACD/KOC (pH 7.4): 4125.17
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 222.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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):  21.88
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   2.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2486
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2314  (months      )
   Biowin4 (Primary Survey Model) :   3.1960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5522
   Biowin6 (MITI Non-Linear Model):   0.3056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 7.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.000841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3888 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  963
      Log Koc:  2.984 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      320.2  hours   (13.34 days)
    Half-Life from Model Lake :       3618  hours   (150.7 days)

 Removal In Wastewater Treatment:
    Total removal:              46.94  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.41  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.344           15.7         1000       
   Water     12.3            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  8.15            1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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