ChemSpider 2D Image | 1-Isopropenyl-4,8-dimethylspiro[4.5]dec-7-ene | C15H24

1-Isopropenyl-4,8-dimethylspiro[4.5]dec-7-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID453660

More details:

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

1,8-dimethyl-4-(1-methylethenyl)spiro(4.5)dec-7-ene
1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene
1-Isopropenyl-4,8-dimethylspiro[4.5]dec-7-en [German] [ACD/IUPAC Name]
1-Isopropenyl-4,8-dimethylspiro[4.5]dec-7-ene [ACD/IUPAC Name]
1-Isopropényl-4,8-diméthylspiro[4.5]déc-7-ène [French] [ACD/IUPAC Name]
Spiro[4.5]dec-7-ene, 1,8-dimethyl-4-(1-methylethenyl)- [ACD/Index Name]
1,8-Dimethyl-4-(1-methylenyl)-spiro(4,5) dec-7-ene
147515-12-6 [RN]
213020-40-7 [RN]
830329-97-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1474 (estimated with error: 39) NIST Spectra mainlib_9228

    • Retention Index (Normal Alkane):

      1414 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 3 0C/min -> 175 0C ^ 15 0C/min -> 300 0C (10 min); CAS no: 24048440; Active phase: DB-1; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mendes, M.D.; Trindade, H.; Figueiredo, A.C.; Pedro, L.G.; Barroso, J.G., Chaerophyllum azoricun Trel. grown in the Azores archipelago, Portugal: evaluation of the genetic diversity using molecular markers and comparison with volatile oils profiles, Flavour Fragr. J., 24, 2009, 259-265.) NIST Spectra nist ri
      1421 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 24048440; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Chalchat, J.-C., The essential oil of wild and cultivated Hoslundia opposita Vahl. from Zimbabwe, Flavour Fragr. J., 20, 2005, 193-195.) NIST Spectra nist ri
      1471 (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: 50 C; End T: 290 C; CAS no: 24048440; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abreu, I.N.; Reis, M.G.; Marsaioli, A.J.; Mazzafera, P., Essential oil composition of Hypericum brasiliense choise, Flavour Fragr. J., 19, 2004, 80-82.) 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: 40C (2min) =>10C/min =>200C=>15C/min =>250C (5min); CAS no: 24048440; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Morina, R.M.; De Kimpe, N.; Sandra, P., Use of headspace solid-phase microextraction and headspace sorptive extraction for the detection of the volatile metabolites produced by toxigenic Fusarium species, J. Chromatogr. A, 1027, 2004, 147-154.) NIST Spectra nist ri
      1464 (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: 24048440; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 15(4), 2004, 64-68.) NIST Spectra nist ri
      1459 (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: 50 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 24048440; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, R.; Jiang, Z.-T., Chemical composition of the essential oil of Cuminum cyminum L. from China, Flavour Fragr. J., 19, 2004, 311-313.) NIST Spectra nist ri
      1474 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(1min) =>5C/min =>230C =>20C/min =>280C; CAS no: 24048440; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jelen H.H.; Mirocha C.J.; Wasowicz E.; Kaminski E., Production of volatile sesquiterpenes by Fusarium sambucinum strans with different abilities to synthesize trichlothecenes, Appl. Environ. Microbiol., 61(11), 1995, 3815-3820.) NIST Spectra nist ri
      1476 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(1min) =>5C/min =>230C =>20C/min =>280C; CAS no: 24048440; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jelen H.H.; Mirocha C.J.; Wasowicz E.; Kaminski E., Production of volatile sesquiterpenes by Fusarium sambucinum strans with different abilities to synthesize trichlothecenes, Appl. Environ. Microbiol., 61(11), 1995, 3815-3820.) NIST Spectra nist ri
      1689.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 24048440; Active phase: TC-WAX FFS; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Kurose, K.; Itoh, A.; Hiraoka, N.; Kameoka, H., Components of the essential oil from Glehnia littoralis, Flavour Fragr. J., 16, 2001, 215-218.) NIST Spectra nist ri
      1698 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; End time: 47 min; CAS no: 24048440; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Kurose, K.; Itoh, A.; Hiraoka, N., Comparison of the essential oils of Glehnia littoralis from Northern and Southern Japan, J. Agric. Food Chem., 49, 2001, 5433-5436.) NIST Spectra nist ri

    • Retention Index (Linear):

      1440 (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: 2 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 24048440; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: de Feo, V.; Bruno, M.; Tahiri, B.; Napolitano, F.; Senatore, F., Chemical composition and antibacterial activity of essential oils from Thymus spinulosus Ten. (Lamiaceae), J. Agric. Food Chem., 51, 2003, 3849-3853.) NIST Spectra nist ri
      1462 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 24048440; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oprean, R.; Tamas, M.; Sandulescu, R.; Roman, L., Essential oils analysis. I. Evaluation of essential oils composition using both GC and MS fingerprints, J. Pharm. Biomed. Anal., 18, 1998, 651-657.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 273.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.1±0.8 kJ/mol
Flash Point: 107.2±16.6 °C
Index of Refraction: 1.495
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16431.11
ACD/KOC (pH 5.5): 36237.79
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16431.11
ACD/KOC (pH 7.4): 36237.79
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.7±5.0 dyne/cm
Molar Volume: 228.5±5.0 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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0331  (Modified Grain method)
    Subcooled liquid VP: 0.0363 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):  0.01305
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4786
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9337
     BioHC Half-Life (days)     :  85.8390

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.84 Pa (0.0363 mm Hg)
  Log Koa (Koawin est  ): 5.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-007 
       Octanol/air (Koa) model:  8.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.96E-005 
       Octanol/air (Koa) model:  6.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0155 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.385E+004
      Log Koc:  4.378 

 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 = 4.679 (BCF = 4.778e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.69 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.33  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    74.20  percent
    Total to Air:               22.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00881         0.458        1000       
   Water     2.17            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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