ChemSpider 2D Image | Vinylcyclopentane | C7H12

Vinylcyclopentane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID69762

More details:






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

223-133-8 [EINECS]
3742-34-5 [RN]
Cyclopentane, ethenyl- [ACD/Index Name]
Cyclopentane, vinyl-
MFCD00001386 [MDL number]
Vinylcyclopentan [German] [ACD/IUPAC Name]
Vinylcyclopentane [ACD/IUPAC Name]
Vinylcyclopentane [French] [ACD/IUPAC Name]
[3742-34-5] [RN]
Cyclopentylethylene
More...

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

111392_ALDRICH [DBID]
NSC73919 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar H26230
      3 Alfa Aesar H26230
      33 Alfa Aesar H26230
      Danger Alfa Aesar H26230
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar H26230
      FLAMMABLE Alfa Aesar H26230
      H225 Alfa Aesar H26230
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar H26230
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 39) NIST Spectra mainlib_842, replib_291781
      731.3 (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: 3742345; 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
      727 (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: 3742345; 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
      738 (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: 3742345; 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
      713.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 3742345; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      717.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 3742345; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      715 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      719 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 3742345; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      727 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3742345; 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
      737 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 3742345; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
    • Retention Index (Linear):

      716 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 3742345; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 98.1±7.0 °C at 760 mmHg
Vapour Pressure: 46.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.4±0.8 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.71
ACD/KOC (pH 5.5): 1481.25
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.71
ACD/KOC (pH 7.4): 1481.25
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 109.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.89
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  0.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5359
   Biowin6 (MITI Non-Linear Model):   0.6573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1749
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8521
     BioHC Half-Life (days)     :   7.1144

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.87E+003 Pa (36.5 mm Hg)
  Log Koa (Koawin est  ): 2.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-010 
       Octanol/air (Koa) model:  1.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-008 
       Mackay model           :  4.93E-008 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7958 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.037 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): 3.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.962 (BCF = 91.57)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.005  hours
    Half-Life from Model Lake :      93.19  hours   (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.16  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.47  percent
    Total to Air:               91.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.25            5.97         1000       
   Water     70              360          1000       
   Soil      19.9            720          1000       
   Sediment  2.86            3.24e+003    0          
     Persistence Time: 87.9 hr




                    

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