ChemSpider 2D Image | .beta.-Thujene | C10H16

β-Thujene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID453920

More details:






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

β-Thujene
1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene [ACD/IUPAC Name]
1-Isopropyl-4-méthylbicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
2-Thujene
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)- [ACD/Index Name]
Thujene [Wiki]
  • Gas Chromatography
    • Retention Index (Kovats):

      873 (estimated with error: 39) NIST Spectra mainlib_20969, replib_3314
    • Retention Index (Normal Alkane):

      978 (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: 60 C; End T: 250 C; Start time: 30 min; CAS no: 28634891; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2008.) NIST Spectra nist ri
      966 (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: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 28634891; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Capetanos, C.; Saroglou, V.; Marin, P.D.; Simic, A.; Skaltsa, H.D., Essential oil snalysis of two endemic Eringium species from Serbia, J. Serb. Chem. Soc., 72(10), 2007, 961-965.) NIST Spectra nist ri
      920 (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: 30 K/min; Start T: 60 C; End T: 210 C; Start time: 3 min; CAS no: 28634891; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghasemi, E.; Yamini, Y.; Bahramifar, N.; Sefidkon, F., Comparative analysis of the oil and supercritical CO2 extract of Artemisia sieberi, J. Food Eng., 79, 2007, 306-311.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 28634891; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) NIST Spectra nist ri
      1107 (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=> 150C => 8C/min =>240C(12min); CAS no: 28634891; Active phase: NB-351; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.; Kallio, H., Volatile compounds and odor characteristics of carbon dioxide extract of coriander (Coriandrum sativum L.) fruits, J. Agric. Food Chem., 41, 1993, 785-790.) NIST Spectra nist ri
    • Retention Index (Linear):

      968 (Program type: Ramp; Column cl... (show more) ass: 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: 15 min; Start time: 3 min; CAS no: 28634891; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radulovic, N.; Lazarevic, J.; Ristic, N.; Palic, R., Chemotaxonomic significance of the volatiles in the genus Stachys (Lamiaceae): Essential oil composition of four Balkan Stachys species, Biochem. Syst. Ecol., 35, 2007, 196-208., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 28634891; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      1117 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 28634891; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Jerkovic, I.; Mastelic, J.; Milos, M.; Juteau, F.; Masotti, V.; Viano, J., Chemical variability of Artemisia vulgaris L. essential oils originated from the Mediterranean area of France and Croatia, Flavour Fragr. J., 18, 2003, 436-440.) 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: 151.4±7.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.2±0.8 kJ/mol
Flash Point: 28.2±10.3 °C
Index of Refraction: 1.505
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 779.00
ACD/KOC (pH 5.5): 4086.63
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.00
ACD/KOC (pH 7.4): 4086.63
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 147.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.756
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  0.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.2660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0909
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8762
     BioHC Half-Life (days)     :  75.2013

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  828 Pa (6.21 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-009 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-007 
       Mackay model           :  2.9E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8897 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1273
      Log Koc:  3.105 

 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 = 2.750 (BCF = 562.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0907 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.199  hours
    Half-Life from Model Lake :      110.9  hours   (4.623 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    33.68  percent
    Total to Air:               64.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            3.59         1000       
   Water     22.7            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  16.3            8.1e+003     0          
     Persistence Time: 342 hr




                    

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