ChemSpider 2D Image | 3-Allylcyclohexene | C9H14

3-Allylcyclohexene

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID123394

More details:

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

3-(prop-2-en-1-yl)cyclohexene
3-Allylcyclohexen [German] [ACD/IUPAC Name]
3-Allylcyclohexene [ACD/IUPAC Name]
3-Allylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 3-(2-propen-1-yl)- [ACD/Index Name]
15232-95-8 [RN]
3-(prop-2-en-1-yl)cyclohex-1-ene
3-Allyl-1-cyclohexene
3-Allylcyclohexen
3-Allylcyclohexene-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      952 (estimated with error: 39) NIST Spectra mainlib_142688, replib_139488, replib_204405
      917 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 15232958; Active phase: Squalane; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 15232958; Active phase: Squalane; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) NIST Spectra nist ri
      923 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 15232958; Active phase: Squalane; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 15232958; Active phase: Squalane; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) NIST Spectra nist ri
      962 (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: 15232958; Active phase: Apiezon L; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1122 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1142 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1122.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 15232958; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1131.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 15232958; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      1142.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 15232958; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 15232958; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri

    • Retention Index (Linear):

      876.4 (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: 50 C; End T: 270 C; CAS no: 15232958; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) 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: 149.9±7.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 29.0±13.0 °C
Index of Refraction: 1.462
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 385.44
ACD/KOC (pH 5.5): 2469.61
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 385.44
ACD/KOC (pH 7.4): 2469.61
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 148.9±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):  153.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.065
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.769 mg/L

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

 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]:  9.878E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  0.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.5374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1739
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8165
     BioHC Half-Life (days)     :   6.5538

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  531 Pa (3.98 mm Hg)
  Log Koa (Koawin est  ): 3.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-009 
       Octanol/air (Koa) model:  4.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-007 
       Mackay model           :  4.52E-007 
       Octanol/air (Koa) model:  3.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7588 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 3.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.552 (BCF = 356.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.131  hours
    Half-Life from Model Lake :        105  hours   (4.376 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    24.16  percent
    Total to Air:               74.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.744           0.89         1000       
   Water     47              360          1000       
   Soil      42.5            720          1000       
   Sediment  9.69            3.24e+003    0          
     Persistence Time: 130 hr

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