ChemSpider 2D Image | Cembrene | C20H32

Cembrene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID4526842

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,3Z,6Z,10Z)-14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraen [German] [ACD/IUPAC Name]
(1Z,3Z,6Z,10Z)-14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene [ACD/IUPAC Name]
(1Z,3Z,6Z,10Z)-14-Isopropyl-3,7,11-triméthyl-1,3,6,10-cyclotétradécatétraène [French] [ACD/IUPAC Name]
1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1Z,3Z,6Z,10Z)- [ACD/Index Name]
1898-13-1 [RN]
Cembrene [Wiki]
(1S,2E,7E,11E)-2,4(18),7,11-Cembratraene
1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-
1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, [S-(E,Z,E,E)]-
14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2072 (estimated with error: 39) NIST Spectra mainlib_236735, replib_42570
      1951 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 190 C; CAS no: 1898131; Active phase: OV-101; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      1916 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 170 C; CAS no: 1898131; Active phase: SE-30; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
      1935 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 1898131; Active phase: SE-30; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
      1929 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 20 K/min -> 70 0C ^ 9 K/min -> 280 0C; CAS no: 1898131; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Stojanovic, G.; Palic, R.; Alagic, S.; Zekovic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of semi-oriental tobacco, Otlja, Flavour Fragr. J., 15, 2000, 335-338.) NIST Spectra nist ri
      2180 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 170 C; CAS no: 1898131; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
      2207 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 190 C; CAS no: 1898131; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1947 (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: 250 C; End time: 10 min; Start time: 1 min; CAS no: 1898131; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rahimi-Nasrabadi, M.; Gholivand, M.B.; Batooli, H.; Vatanara, A., Chemical composition of the essential oil from leaves and flowering aerial parts of Psammogeton canscens (DC). Vake from Iran, J. Medicinal Plants, 8(31), 2009, 82-86.) NIST Spectra nist ri
      1940 (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: 60 C; End T: 220 C; CAS no: 1898131; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S., Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran, Flavour Fragr. J., 21, 2006, 300-303.) NIST Spectra nist ri
      1964 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>9C/min =>130C =>2C/min =>230C; CAS no: 1898131; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 66, 2005, 1499-1514.) NIST Spectra nist ri
      1939 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 280 C; CAS no: 1898131; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322.) NIST Spectra nist ri
      1926 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1898131; Active phase: DB-5; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Tsitsimpikou, C.; Tzakou, O.; Couladis, M.; Vagias, C.; Roussis, V., Needle volatiles from five Pinus species growing in Greece, Flavour Fragr. J., 16, 2001, 249-252.) NIST Spectra nist ri
      1929 (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: 50 C; End T: 250 C; Start time: 5 min; CAS no: 1898131; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Rousis, V.; Papadogianni, K.; Vagias, C.; Harvala, C.; Petrakis, P.V.; Ortiz, A., Volatile constituents of three Pinus species grown in Greece, J. Essent. Oil Res., 13(2), 2001, 118-121.) NIST Spectra nist ri
      1958 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Description: 150C (1min) =>6C/min =>230C (5min)=>40C/min =>280C (19min); CAS no: 1898131; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Esteban, J.; Martinez-Castro, I.; Vargas, P.; Sanz, J., Chemosystematic study on leaf volatile compounds of Saxifraga L. series Ceratophyllae (Saxifragaceae), Biochem. Syst. Ecol., 27, 1999, 255-268.) NIST Spectra nist ri
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 1898131; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kurose, K.; Okamura, D.; Yatagai, M., Composition of the essential oils from the leaves of nine Pinus species and the cones of three of Pinus species, Flavour Fragr. J., 22, 2007, 10-20.) NIST Spectra nist ri

    • Retention Index (Linear):

      1932 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 1898131; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 22, 2007, 293-299.) NIST Spectra nist ri
      1924 (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: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 1898131; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Berramdane, T.; Dahmane, D.; Chelghoum, C., Chemical composition of the needles oil of Pinus canariensis from Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(2), 2005, 165-167, In original 134-135.) NIST Spectra nist ri
      1939 (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: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 1898131; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri
      1930 (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: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 1898131; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rezazadeh, S.; Hamedani, M.P.; Dowlatabadi, R.; Yazdani, D.; Shafiee, A., Chemical composition of the essential oils of Stachys schtschegleevii Sosn. and Stachys balansae Boiss & Kotschy from Iran, Flavour Fragr. J., 21, 2006, 290-293.) NIST Spectra nist ri
      1948 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 1898131; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1923 (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: 40 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 1898131; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yu, E.J.; Kim, T.H.; Kim, K.H.; Lee, H.J., Aroma-active compounds of Pinus densiflora (red pine) needles, Flavour Fragr. J., 19, 2004, 532-537.) NIST Spectra nist ri
      1941 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 1898131; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      2181 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 1898131; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 22, 2007, 293-299.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.7±0.8 kJ/mol
Flash Point: 166.8±22.7 °C
Index of Refraction: 1.467
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 312987.34
ACD/KOC (pH 5.5): 298725.09
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 312987.34
ACD/KOC (pH 7.4): 298725.09
Polar Surface Area: 0 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 327.6±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) =  9.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.000373 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):  6.968e-005
       log Kow used: 9.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.725E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.21  (KowWin est)
  Log Kaw used:  2.365  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6178
   Biowin2 (Non-Linear Model)     :   0.2972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0051
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6559
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7342
     BioHC Half-Life (days)     :   5.4228

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0497 Pa (0.000373 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-005 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.6573 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.500 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   186.000000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.872 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.649E+005
      Log Koc:  5.667 

 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 = 1.779 (BCF = 60.08)
       log Kow used: 9.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.67 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.40  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    91.22  percent
    Total to Air:                2.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0019          0.122        1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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