ChemSpider 2D Image | 5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran | C15H20O

5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID497988

More details:

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

5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran [ACD/IUPAC Name]
5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran [German] [ACD/IUPAC Name]
5-Isopropényl-3,6-diméthyl-6-vinyl-4,5,6,7-tétrahydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)- [ACD/Index Name]
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-
17910-09-7 [RN]
5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran, trans-
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-4H-1-benzofuran
Curzerene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1532 (estimated with error: 68) NIST Spectra mainlib_221592
      1480 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 17910097; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 17, 2002, 99-102.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1494 (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: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 17910097; Active phase: Elite-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raj, G.; Baby, S.; Dan, M.; Thaha, A.R.M.; Sethuraman, M.G.; George, V., Volatile constituents from the rhisomes of Curcuma haritha Mangaly and Sabu from Sauthern India, Flavour Fragr. J., 23, 2008, 348-352.) NIST Spectra nist ri
      1499 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 17910097; Active phase: Elite-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raj, G.; Baby, S.; Dan, M.; Thaha, A.R.M.; Sethuraman, M.G.; George, V., Volatile constituents from the rhisomes of Curcuma haritha Mangaly and Sabu from Sauthern India, Flavour Fragr. J., 23, 2008, 348-352.) NIST Spectra nist ri
      1478 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 250 0C; CAS no: 17910097; Active phase: DB-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: de Morais, S.M.; Craveiro, A.A.; Machado, M.I.L.M.; Alencar, J.W.; Matos, J.A., Volatile constituents of Eugenia unifluora leaf oil from Notheastern Brazil, J. Ess. Oil Res., 8, 1996, 449-451.) NIST Spectra nist ri
      1498 (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: 2 K/min; Start T: 40 C; End T: 250 C; End time: 33 min; CAS no: 17910097; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Martin, M.-A.C.; Bercion, S.R.; Legault, J., Chemical composition of leaf essential oil of Hedyosmum arborescens and evaluation of its anticancer activity, Natural Product Communications, 2(12), 2007, 1269-1272.) NIST Spectra nist ri
      1470 (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: 60 C; End T: 280 C; Start time: 30 min; CAS no: 17910097; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Scorciapino, A., Chemical composition of the essential oil and supercritical CO2 extract of Commiphora myrrha (Nees) Engl. and of Acorus calamus L., J. Agric. Food Chem., 53, 2005, 7939-7943.) NIST Spectra nist ri
      1506 (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: 17910097; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 27, 2004, 235-243.) NIST Spectra nist ri
      1496 (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: 275 C; Start time: 5 min; CAS no: 17910097; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M., Constituents of the essential oil of Commiphora myrrha (Nees) Engl. var. molmol, J. Essent. Oil Res., 15(1), 2003, 50-51.) NIST Spectra nist ri
      1874 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 33 min; CAS no: 17910097; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Martin, M.-A.C.; Bercion, S.R.; Legault, J., Chemical composition of leaf essential oil of Hedyosmum arborescens and evaluation of its anticancer activity, Natural Product Communications, 2(12), 2007, 1269-1272.) NIST Spectra nist ri
      1898 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 220 C; CAS no: 17910097; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Molleken U.; Sinnwell V.; Kubeczka K.H., TThe essential oil composition of fruits from Smyrnium perfoliatum, Phytochemistry, 47, 1998, 1079-1083.) NIST Spectra nist ri
      1885 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 220 C; CAS no: 17910097; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Molleken, U.; Sinnwell, V.; Kubeczka, K.-H., Essential oil composition of Smyrnium olusatrum, Phytochemistry, 49(6), 1998, 1709-1714.) NIST Spectra nist ri

    • Retention Index (Linear):

      1495 (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: 220 C; Start time: 10 min; CAS no: 17910097; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bertoli, A.; Pistelli, L.; Morelli, I.; Fraternale, D.; Giamperi, L.; Ricci, D., Volatile constituents of different parts (roots, stems and leaves) of Smyrnium olusatrum L., Flavour Fragr. J., 19, 2004, 522-525.) NIST Spectra nist ri
      1888 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 17910097; Active phase: HP-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bertoli, A.; Pistelli, L.; Morelli, I.; Fraternale, D.; Giamperi, L.; Ricci, D., Volatile constituents of different parts (roots, stems and leaves) of Smyrnium olusatrum L., Flavour Fragr. J., 19, 2004, 522-525.) 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: 282.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 117.5±14.2 °C
Index of Refraction: 1.539
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5419.41
ACD/KOC (pH 5.5): 16381.55
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5419.41
ACD/KOC (pH 7.4): 16381.55
Polar Surface Area: 13 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 220.1±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00498  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  0.2102
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5983 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 :   2.05E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  0.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1133
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2279
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6358
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 5.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  3.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.7370 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.906249 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.776 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1436
      Log Koc:  3.157 

 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 = 4.019 (BCF = 1.044e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.505  hours
    Half-Life from Model Lake :      139.7  hours   (5.823 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.02  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    67.68  percent
    Total to Air:               30.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0252          0.748        1000       
   Water     3.4             900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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