ChemSpider 2D Image | 1-Isopropenyl-4-methylcyclohexene | C10H16

1-Isopropenyl-4-methylcyclohexene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID455214

More details:






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

1-Isopropenyl-4-methylcyclohexen [German] [ACD/IUPAC Name]
1-Isopropenyl-4-methylcyclohexene [ACD/IUPAC Name]
1-Isopropényl-4-méthylcyclohexène [French] [ACD/IUPAC Name]
4-Methyl-1-(prop-1-en-2-yl)cyclohexene
Cyclohexene, 4-methyl-1-(1-methylethenyl)- [ACD/Index Name]
(??)-Limonene
138-86-3 [RN]
1-Isopropenyl-4-methyl-1-cyclohexene
1-Isopropenyl-4-methyl-cyclohexene
3,8-p-Menthadiene
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  • Gas Chromatography
    • Retention Index (Kovats):

      1018 (estimated with error: 39) NIST Spectra mainlib_149858, replib_3309
      1092 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 586674; Active phase: Apiezon L; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
      1270 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 100 C; CAS no: 586674; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1060 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C(5min); CAS no: 586674; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Diaz-Maroto, M.C.; Castillo, N.; Castro-Vazquez, L.; Gonzalez-Vinas, M.A.; Perez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 22, 2007, 114-118.) NIST Spectra nist ri
      1073 (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: 75 C; End T: 200 C; End time: 8 min; Start time: 4 min; CAS no: 586674; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccio, J.F.; Gomez-Laurito, J., Volatile constituents of the leaves of Siparuna thecaphora (Siparunaceae) from Turrialba, Costa Rica, Rev. Biol. Trop., 50(3/4), 2002, 963-967.) NIST Spectra nist ri
    • Retention Index (Linear):

      1076 (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: 3 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 586674; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri
      1070 (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: 4 K/min; Start T: 60 C; End T: 260 C; CAS no: 586674; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Azarpira, A.; Tabaei, S.M.H., Composition of the essential oil of Stachys setifera C.A. Mey ssp. iranica growing in Iran, Flavour Fragr. J., 18, 2003, 299-300.) NIST Spectra nist ri
      1089 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (5min) => 40C/min => 40C (2min) =>10C/min => 280C; CAS no: 586674; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S., Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles, J. Agric. Food Chem., 45, 1997, 2638-2641.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 186.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.5±0.8 kJ/mol
Flash Point: 50.6±13.0 °C
Index of Refraction: 1.468
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.91
ACD/KOC (pH 5.5): 3754.13
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.91
ACD/KOC (pH 7.4): 3754.13
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 163.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.9
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-001  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  1.102  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.3312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1358
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5696
     BioHC Half-Life (days)     :   3.7120

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  284 Pa (2.13 mm Hg)
  Log Koa (Koawin est  ): 3.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  1.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-007 
       Mackay model           :  8.45E-007 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9490 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.214  hours
    Half-Life from Model Lake :      111.1  hours   (4.63 days)

 Removal In Wastewater Treatment:
    Total removal:              94.98  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    48.45  percent
    Total to Air:               46.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0432          0.227        1000       
   Water     15.2            360          1000       
   Soil      72.8            720          1000       
   Sediment  12              3.24e+003    0          
     Persistence Time: 401 hr




                    

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