ChemSpider 2D Image | Artemisia triene | C10H16

Artemisia triene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID4478481

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-2,5,5-Trimethyl-1,3,6-heptatrien [German] [ACD/IUPAC Name]
(3E)-2,5,5-Trimethyl-1,3,6-heptatriene [ACD/IUPAC Name]
(3E)-2,5,5-Triméthyl-1,3,6-heptatriène [French] [ACD/IUPAC Name]
1,3,6-Heptatriene, 2,5,5-trimethyl-
1,3,6-Heptatriene, 2,5,5-trimethyl-, (3E)- [ACD/Index Name]
18383-70-5 [RN]
Artemisia triene
(3E)-2,5,5-trimethylhepta-1,3,6-triene
2,5,5-Trimethyl-1,3,6-heptatriene
3,3,6-Trimethyl-1,4,6-heptatriene
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      896 (estimated with error: 39) NIST Spectra mainlib_61693, replib_281682

    • Retention Index (Normal Alkane):

      924 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>180C =>20C/min => 280C(10min); CAS no: 29548025; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Merle, H.; Verdeguer, M.; Blazquez, M.A.; Boira, H., Chemical composition of the essential oils from Eriocephalus africanus L. var. africanus populations growing in Spain, Flavour Fragr. J., 22, 2007, 461-464., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 29548025; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Stojanova, A.; Woerdenbag, H.J.; Koulman, A.; Quax, W.J., Volatile components of the aerial parts of Artemisia pontica L. grown in Bulgaria, Flavour Fragr. J., 20, 2005, 145-148.) NIST Spectra nist ri
      918 (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: 60 C; End T: 250 C; End time: 40 min; CAS no: 29548025; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Filippi, J.-J.; Lanfranchi, D.-A.; Prado, S.; Baldovini, N.; Meierhenrich, U.J., Composition, Enantiomeric Distribution, and Antibacterial Activity of the Essential Oil of Achillea ligustica All. from Corsica, J. Agric. Food Chem., 54, 2006, 6308-6313.) NIST Spectra nist ri
      927 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) => 5C/min =>160C(1min) =>10C/min =>250C (5min); CAS no: 29548025; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judzentiene, A.; Buzelyte, J., Chemical composition of essential oils of Artemisia vulgaris L. (mugwort) from North Lithuania, Chemija, 17(1), 2006, 12-15.) NIST Spectra nist ri
      914.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.076 mm; Column length: 500 ft; Column type: Capillary; CAS no: 29548025; Active phase: OV-101 + Igepal; Data type: Normal alkane RI; Authors: Epstein, W.W.; McGee, L.R.; Poulter, C.D.; Marsh, L.L., Mass spectral data for gas chromatograph - mass spectral identification of some irregular monoterpenes, J. Chem. Eng. Data, 21(4), 1976, 500-502.) NIST Spectra nist ri
      1072 (Program type: Complex; Column... (show more) class: Standard polar; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>180C =>20C/min => 280C(10min); CAS no: 29548025; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Merle, H.; Verdeguer, M.; Blazquez, M.A.; Boira, H., Chemical composition of the essential oils from Eriocephalus africanus L. var. africanus populations growing in Spain, Flavour Fragr. J., 22, 2007, 461-464.) NIST Spectra nist ri

    • Retention Index (Linear):

      922 (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: 29548025; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 162.7±10.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.3±0.8 kJ/mol
Flash Point: 40.7±13.8 °C
Index of Refraction: 1.451
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 560.54
ACD/KOC (pH 5.5): 3228.91
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 560.54
ACD/KOC (pH 7.4): 3228.91
Polar Surface Area: 0 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 177.3±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.396
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  1.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.452
      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)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.3207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2515
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8272
     BioHC Half-Life (days)     :   6.7169

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  975 Pa (7.31 mm Hg)
  Log Koa (Koawin est  ): 3.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-009 
       Octanol/air (Koa) model:  6.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-007 
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  5.56E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7706 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 1.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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 = 2.926 (BCF = 844.2)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.443 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.59  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    40.50  percent
    Total to Air:               58.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.531           1.17         1000       
   Water     30.1            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 257 hr

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