ChemSpider 2D Image | 5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran | C15H22O2

5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID4520996

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2,2-Dimethyl-5-[1-(5-methyl-5-vinyltetrahydro-2-furanyl)ethyliden]-2,5-dihydrofuran [German] [ACD/IUPAC Name]
(5E)-2,2-Dimethyl-5-[1-(5-methyl-5-vinyltetrahydro-2-furanyl)ethylidene]-2,5-dihydrofuran [ACD/IUPAC Name]
(5E)-2,2-Diméthyl-5-[1-(5-méthyl-5-vinyltétrahydro-2-furanyl)éthylidène]-2,5-dihydrofurane [French] [ACD/IUPAC Name]
5-[(1E)-1-(5,5-Dimethyl-2(5H)-furanylidene)ethyl]-2-methyl-2-vinyltetrahydrofuran
Furan, 5-[(1E)-1-(5,5-dimethyl-2(5H)-furanylidene)ethyl]-2-ethenyltetrahydro-2-methyl- [ACD/Index Name]
Davana ether

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1620 (estimated with error: 68) NIST Spectra mainlib_109147

    • Retention Index (Normal Alkane):

      1487 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 35470576; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallavarapu, G.R.; Kulkarni, R.N.; Baskaran, K.; Rao, L.; Ramesh, S., Influence of plant growth stage on the essential oil content and composition in Davana (Artemisia pallens Wall.), J. Agric. Food Chem., 47(1), 1999, 254-258.) NIST Spectra nist ri
      1483 (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 ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 35470576; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1489 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 35470576; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1474 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 35470576; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Heravi, M.J.; Sereshti, H., Determination of Essential Oil Components of Artemisia haussknechtii Boiss. using Simultaneous Hydrodistillation-Static Headspace Liquid Phase Microextraction - Gas Chromatography Mass Spectrometry, J. Chromatogr. A, 1160, 2007, 81-89., 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: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 35470576; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Sereshti, H.; Samadi, S., Comparison of hydrodistillation-headspace liquid phase microextraction techniques with hydrodistillation in determination of essential oils in Artemisia Haussknechtii Boiss, JSUT, 33(2), 2007, 7-17.) NIST Spectra nist ri

    • Retention Index (Linear):

      1514 (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: 50 C; End T: 250 C; CAS no: 35470576; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salido, S.; Altarejos, J.; Nogueras, M.; Sanchez, A., Chemical composition of the essential oil of Artemisia herba-alba Asso ssp. valentina (Lam.) Marcl., J. Essent. Oil Res., 13(4), 2001, 221-224., 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: 50 C; End T: 250 C; CAS no: 35470576; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salido, S.; Valenzuela, L.R.; Altarejos, J.; Nogueras, M.; Sanchez, A.; Cano, E., Composition and infraspecific variability of Artemisia herba-alba from southern Spain, Biochem. Syst. Ecol., 32, 2004, 265-277.) NIST Spectra nist ri
      1491 (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: 50 C; End T: 250 C; CAS no: 35470576; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.1±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 103.5±27.1 °C
Index of Refraction: 1.536
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 317.58
ACD/KOC (pH 5.5): 2149.99
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 317.58
ACD/KOC (pH 7.4): 2149.99
Polar Surface Area: 18 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 228.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00223  (Modified Grain method)
    Subcooled liquid VP: 0.00596 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):  7.175
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -2.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.1833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2334
 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):  0.795 Pa (0.00596 mm Hg)
  Log Koa (Koawin est  ): 7.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-006 
       Octanol/air (Koa) model:  3.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 378.6574 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.338 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.000219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.1
      Log Koc:  2.270 

 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 = 2.550 (BCF = 354.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.14  hours   (1.214 days)
    Half-Life from Model Lake :      446.2  hours   (18.59 days)

 Removal In Wastewater Treatment:
    Total removal:              41.76  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.35  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0044          0.13         1000       
   Water     11.2            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  5.74            1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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