ChemSpider 2D Image | 2-[(1S,3Z,7Z)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol | C15H26O

2-[(1S,3Z,7Z)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4937499

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(1S,3Z,7Z)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol [ACD/IUPAC Name]
2-[(1S,3Z,7Z)-4,8-Dimethyl-3,7-cyclodecadien-1-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(1S,3Z,7Z)-4,8-Diméthyl-3,7-cyclodécadién-1-yl]-2-propanol [French] [ACD/IUPAC Name]
3,7-Cyclodecadiene-1-methanol, α,α,4,8-tetramethyl-, (1S,3Z,7Z)- [ACD/Index Name]
3,7-Cyclodecadiene-1-methanol, α,α,4,8-tetramethyl-, [s-(Z,Z)]
Hedycaryol

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1528 (Program type: Ramp; Column cl... (show more) ass: 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: 180 C; End time: 1 min; Start time: 10 min; CAS no: 21657909; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Jantan, I.; Ahmad, A.S.; Ahmad, A.R.; Ali, N.A.M.; Ayop, N., Chemical composition of some citrus oils from Malaysia, J. Essent. Oil Res., 8, 1996, 627-632.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1534 (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: 250 C; CAS no: 21657909; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Stulova, I.; Kailas, T.; Muurisepp, M., Effect of storage on the essential oil composition of piper nigrum L. fruits of different ripening states, J. Agric. Food Chem., 52, 2004, 2582-2586.) NIST Spectra nist ri
      1541 (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: 250 C; CAS no: 21657909; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Stulova, I.; Kailas, T.; Muurisepp, M., Effect of storage on the essential oil composition of piper nigrum L. fruits of different ripening states, J. Agric. Food Chem., 52, 2004, 2582-2586.) NIST Spectra nist ri
      1535 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 21657909; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Paaver, U.; Arak, E.; Orav, A., Content and composition of the essential oil of Thymus serpyllum L. growing wild in Estonia, Medicina (Kaunas), 40(8), 2004, 795-800.) NIST Spectra nist ri
      1559 (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: 4 K/min; Start T: 35 C; End T: 280 C; End time: 15 min; Start time: 2 min; CAS no: 21657909; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krauze-Baranowska, M.; Mardarowicz, M.; Wiwart, M., The chemical composition of Microbiota decussata, Z. Naturforsch. C:, 57c, 2002, 998-1003.) NIST Spectra nist ri
      2099 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 30 min; CAS no: 21657909; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 20, 2005, 152-157.) NIST Spectra nist ri
      2077 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; CAS no: 21657909; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Stulova, I.; Kailas, T.; Muurisepp, M., Effect of storage on the essential oil composition of piper nigrum L. fruits of different ripening states, J. Agric. Food Chem., 52, 2004, 2582-2586., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 21657909; Active phase: SW-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Paaver, U.; Arak, E.; Orav, A., Content and composition of the essential oil of Thymus serpyllum L. growing wild in Estonia, Medicina (Kaunas), 40(8), 2004, 795-800.) NIST Spectra nist ri
      2079 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; CAS no: 21657909; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Stulova, I.; Kailas, T.; Muurisepp, M., Effect of storage on the essential oil composition of piper nigrum L. fruits of different ripening states, J. Agric. Food Chem., 52, 2004, 2582-2586.) NIST Spectra nist ri
      2083 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; CAS no: 21657909; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der atherischen Ole von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumole der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berucksichtigung von Handelsolen, Dissertation, University of Hamburg, Germany, 2001, 196.) NIST Spectra nist ri
      2122 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 21657909; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Duman, H., Composition of the essential oil of Prangos heyniae H. Duman et M. F. Watson, a new endemic from Turkey, Flavour Fragr. J., 15, 2000, 47-49.) NIST Spectra nist ri
      2100 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(5min)=> 4C/min =>170C => 8C/min=>240C (12min); CAS no: 21657909; Active phase: NB-351; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.; Galambosi, B.; Kallio, H., Volatile components and odor intensity of four phenotypes of hyssop (Hyssopus officinalis L.), J. Agric. Food Chem., 42, 1994, 776-781.) NIST Spectra nist ri

    • Retention Index (Linear):

      1528 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 10 min; Start time: 10 min; CAS no: 21657909; Active phase: DB-1; Carrier gas: N2; Data type: Linear RI; Authors: bin Jantan, I.; bin Ahmad, F., Chemical constituents of the essential oils of Goniothalamus malayanus Hook. f. and Thoms., Flavour Fragr. J., 17, 2002, 372-374.) NIST Spectra nist ri
      1559 (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: 250 C; End time: 10 min; Start time: 2 min; CAS no: 21657909; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liu J.M.; Nan P.; Tsering Q.; Tsering T.; Bai Z.K.; Wang L.; Liu Z.J.; Zhong Y., Volatile constituents of the leaves and flowers of Salvia przewalskii Maxim. from Tibet, Flavour Fragr. J., 21, 2006, 435-438.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 210 C; End time: 1 min; Start time: 10 min; CAS no: 21657909; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Ahmad, F.; bin Jantan, I., Chemical constituents of the essential oils of Goniothalamus uvariodes King, Flavour Fragr. J., 18, 2003, 128-130.) 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: 310.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 110.9±18.3 °C
Index of Refraction: 1.477
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2392.50
ACD/KOC (pH 5.5): 9123.84
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2392.50
ACD/KOC (pH 7.4): 9123.84
Polar Surface Area: 20 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 247.2±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  1.688
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.1333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2433
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5241
 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):  0.0128 Pa (9.59E-005 mm Hg)
  Log Koa (Koawin est  ): 8.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  3.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0084 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.00303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4070 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 3.634 (BCF = 4305)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      180.4  hours   (7.518 days)
    Half-Life from Model Lake :       2093  hours   (87.22 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00624         0.258        1000       
   Water     6.23            900          1000       
   Soil      43.1            1.8e+003     1000       
   Sediment  50.7            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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