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ChemSpider 2D Image | farnesane | C15H32

farnesane

  • Molecular FormulaC15H32
  • Average mass212.415 Da
  • Monoisotopic mass212.250397 Da
  • ChemSpider ID18625

More details:






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

2,6,10-Trimethyldodecan [German] [ACD/IUPAC Name]
2,6,10-Trimethyldodecane [ACD/IUPAC Name]
2,6,10-Triméthyldodécane [French] [ACD/IUPAC Name]
3891-98-3 [RN]
Dodecane, 2,6,10-trimethyl- [ACD/Index Name]
farnesane
MFCD00027077 [MDL number]
7B5
8X81V0IT6Q
More...
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1320 (estimated with error: 39) NIST Spectra mainlib_62132, replib_68892, replib_114045
      1392 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 3891983; Active phase: SF-96; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Maarse, H., Hydrogenolysis of terpenes in the injection port of a gas chromatograph. II. Sesquiterpenes, J. Chromatogr., 106, 1975, 369-384.) NIST Spectra nist ri
      1376 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 3891983; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1379 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 3891983; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 3891983; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1358 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1363 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1365 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1366 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 175 C; CAS no: 3891983; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1368 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 155 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Andersen, N.H.; Falcone, M.S., The identification of sesquiterpene hydrocarbons from gas-liquid chromatography retention data, J. Chromatogr., 44, 1969, 52-59.) NIST Spectra nist ri
      1369 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 200 C; CAS no: 3891983; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1374 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 3891983; Active phase: n-Dotriacontane; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1360.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Fisch, I.; Olacsi, I.; Takacs, J.; Voros, J., Pyrolysis and gas chromatographic examination of phytol and isoprenoid hydrocarbons. Pre-calculation of retention indices by computer, J. Anal. Appl. Pyrolysis, 1, 1980, 275-295.) NIST Spectra nist ri
      1364 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 3891983; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1360 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 ft; Column type: Packed; Start T: 130 C; CAS no: 3891983; Active phase: Carbowax 20M; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Maarse, H., Hydrogenolysis of terpenes in the injection port of a gas chromatograph. II. Sesquiterpenes, J. Chromatogr., 106, 1975, 369-384.) NIST Spectra nist ri
      1362 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 ft; Column type: Packed; Start T: 130 C; CAS no: 3891983; Active phase: Carbowax 20M; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Maarse, H., Hydrogenolysis of terpenes in the injection port of a gas chromatograph. II. Sesquiterpenes, J. Chromatogr., 106, 1975, 369-384.) NIST Spectra nist ri
      1344 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 4 m; Column type: Packed; Start T: 175 C; CAS no: 3891983; Active phase: PEG-20M; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) NIST Spectra nist ri
      1350 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 4 m; Column type: Packed; Start T: 200 C; CAS no: 3891983; Active phase: PEG-20M; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) NIST Spectra nist ri
      1354 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 3891983; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Andersen, N.H.; Falcone, M.S., The identification of sesquiterpene hydrocarbons from gas-liquid chromatography retention data, J. Chromatogr., 44, 1969, 52-59.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1378 (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: 5 K/min; Start T: 60 C; End T: 260 C; End time: 14 min; Start time: 2 min; CAS no: 3891983; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Gulec, C.; Ucuncu, O.; Yasar, A.; Ulker, S.; Coskuncelebi, K.; Terzioglu, S., Composition and Antimicrobial Activities of Volatile Components of Minuartia meyeri, Turk. J. Chem., 30, 2006, 71-76., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 3891983; Active phase: SPB-5; Phase thickness: 1.00 um; Data type: Normal alkane RI; Authors: Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 57(2), 2009, 645-652.) NIST Spectra nist ri
      1365 (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: 7 K/min; Start T: 40 C; End T: 250 C; CAS no: 3891983; Active phase: VF-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghiasvand, A.R.; Setkova, L.; Pawliszyn, J., Determination of flavour profile in Iranian fragrant rice samples using cold-fibre SPME-GC-TOF-MS, Flavour Fragr. J., 22, 2007, 377-391., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 280 C; CAS no: 3891983; Active phase: Apieson L; Carrier gas: He; Substrate: Gas-Chrom Q; Data type: Normal alkane RI; Authors: Albaiges, J.; Borbon, J.; Gassiot, M., Gas chromatographic-mass spectrometric identification of geochemically significant isoalkane hydrocarbons, J. Chromatogr., 204, 1981, 491-498.) NIST Spectra nist ri
      1374.7 (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(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 3891983; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
      1358 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 3891983; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Douglas, A.G.; Blumer, M.; Eglinton, G.; Douraghi-Zadeh, K., Gas chromatographic-mass spectrometric characterization of naturally-occurring acyclic isoprenoid carboxylic acids, Tetrahedron, 27, 1971, 1071-1092.) NIST Spectra nist ri
    • Retention Index (Linear):

      1381 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 3891983; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 249.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.7±0.8 kJ/mol
Flash Point: 103.1±11.7 °C
Index of Refraction: 1.429
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99858.90
ACD/KOC (pH 5.5): 131868.20
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99858.90
ACD/KOC (pH 7.4): 131868.20
Polar Surface Area: 0 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 277.3±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.004421
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E+001  atm-m3/mole
   Group Method:   6.58E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.219E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2761
   Biowin6 (MITI Non-Linear Model):   0.3095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1226
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3431
     BioHC Half-Life (days)     :  22.0352

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 4.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  8.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  6.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7198 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.378E+004
      Log Koc:  4.376 

 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 = 2.642 (BCF = 438.8)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  21.9 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.57  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    62.20  percent
    Total to Air:               37.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.302           13.7         1000       
   Water     2.25            900          1000       
   Soil      18.5            1.8e+003     1000       
   Sediment  78.9            8.1e+003     0          
     Persistence Time: 2.65e+003 hr




                    

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