ChemSpider 2D Image | 5-VINYL-2-NORBORNENE | C9H12

5-VINYL-2-NORBORNENE

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID17262

More details:






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

2-Vinylbicyclo[2.2.1]hept-5-ene
3048-64-4 [RN]
5-ethenylbicyclo[2.2.1]hept-2-ene
5-VINYL-2-NORBORNENE
5-Vinylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Vinylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Vinylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene, 5-ethenyl- [ACD/Index Name]
[3048-64-4] [RN]
117110-17-5 [RN]
More...

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

148679_ALDRICH [DBID]
BRN 1903874 [DBID]
HSDB 6336 [DBID]
NSC 61529 [DBID]
NSC61529 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      874 (estimated with error: 39) NIST Spectra mainlib_235659, replib_71201, replib_156159
      881 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 80 C; CAS no: 3048644; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 3048644; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 3048644; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      887 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 3048644; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 3048644; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      888 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 100 C; CAS no: 3048644; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463.) NIST Spectra nist ri
      864.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 80 C; CAS no: 3048644; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      868.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 3048644; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      892.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 3048644; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      899.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 3048644; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      865 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3048644; 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: 1.0±0.1 g/cm3
Boiling Point: 141.0±0.0 °C at 760 mmHg
Vapour Pressure: 7.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.3±0.8 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.598
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.59
ACD/KOC (pH 5.5): 1360.55
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.59
ACD/KOC (pH 7.4): 1360.55
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 119.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  140.5 deg C
    VP  (exp database):  9.81E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.46
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.252E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  0.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.3281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3468
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2974
     BioHC Half-Life (days)     :  19.8355

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E+003 Pa (9.81 mm Hg)
  Log Koa (Koawin est  ): 3.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-009 
       Octanol/air (Koa) model:  2.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.28E-008 
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  2.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4659 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 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): 1.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916.5
      Log Koc:  2.962 

 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 = 2.089 (BCF = 122.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0905 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.126  hours
    Half-Life from Model Lake :      104.2  hours   (4.342 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.40  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.90  percent
    Total to Air:               88.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               0.897        1000       
   Water     61.4            360          1000       
   Soil      34.2            720          1000       
   Sediment  3.48            3.24e+003    0          
     Persistence Time: 100 hr




                    

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