ChemSpider 2D Image | Allylcyclohexane | C9H16

Allylcyclohexane

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID67580

More details:

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

1-Cyclohexyl-2-propene
1-Propene, 3-cyclohexyl-
2114-42-3 [RN]
218-316-4 [EINECS]
3-Cyclohexyl-1-propene
Allylcyclohexan [German] [ACD/IUPAC Name]
Allylcyclohexane [ACD/IUPAC Name]
Allylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 2-propen-1-yl- [ACD/Index Name]
Cyclohexane, 2-propenyl-
More...

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

MFCD00013769 [DBID]
662844_ALDRICH [DBID]
NSC110882 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      969 (estimated with error: 39) NIST Spectra mainlib_235709, replib_114217, replib_2340
      926 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 2114423; Active phase: OV-101; Data type: Kovats RI; Authors: Engewald, W.; Topalova, I.; Petsev, N.; Dimitrov, Chr., Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes, Chromatographia, 23(8), 1987, 561-565.) NIST Spectra nist ri
      925.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 55 m; Column type: Capillary; Start T: 100 C; CAS no: 2114423; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Anders, G.; Anders, K.; Engewald, W., Identification of non-branched alkenylcycloalkanes with a terminal double bond from retention index increments, Chromatographia, 20(2), 1985, 83-86.) NIST Spectra nist ri
      919 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 2114423; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2114423; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      921 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 2114423; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri
      922.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 2114423; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      918 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2114423; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2114423; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      919 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 2114423; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 152.6±7.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.8 kJ/mol
Flash Point: 32.9±10.3 °C
Index of Refraction: 1.444
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1080.10
ACD/KOC (pH 5.5): 5163.60
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1080.10
ACD/KOC (pH 7.4): 5163.60
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 155.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  157.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.549
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-001  atm-m3/mole
   Group Method:   2.08E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  0.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5216
   Biowin6 (MITI Non-Linear Model):   0.6242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0809
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0073
     BioHC Half-Life (days)     :  10.1698

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  449 Pa (3.37 mm Hg)
  Log Koa (Koawin est  ): 3.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-009 
       Octanol/air (Koa) model:  7.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-007 
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  5.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1241 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.88E-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 = 2.718 (BCF = 522.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.07  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    31.75  percent
    Total to Air:               67.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.06            5.21         1000       
   Water     36.2            360          1000       
   Soil      48.6            720          1000       
   Sediment  12.1            3.24e+003    0          
     Persistence Time: 169 hr

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