ChemSpider 2D Image | 2-methylene-5-norbornene | C8H10

2-methylene-5-norbornene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID228544

More details:






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

2-methylene-5-norbornene
2-Norbornene, 5-methylene-
5-Methylenbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Methylenebicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Méthylènebicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)hept-2-ene, 5-methylene-
Bicyclo[2.2.1]hept-2-ene, 5-methylene- [ACD/Index Name]
5-methyl ene-2-norbornene
5-Methylen-2-norbornen
5-METHYLENE-2-NORBORNENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC91504 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      790 (estimated with error: 39) NIST Spectra mainlib_114367, replib_235406
      798 (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: 694917; 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.) NIST Spectra nist ri
      800 (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: 694917; 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: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 80 C; CAS no: 694917; 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
      803 (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: 694917; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      803 (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: 35 C; End T: 220 C; End time: 40 min; CAS no: 694917; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Massry, K.F.; El-Ghorab, A.H.; Shaaban, H.A.; Shibamoto, T., Chemical compositions and antioxidant/antimicrobial activities of various samples prepared from Schinus terebinthifolius leaves cultivated in Egipt, J. Agric. Food Chem., 57(12), 2009, 5265-5270.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 140.0±15.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.2±0.8 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.522
Molar Refractivity: 34.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.33
ACD/KOC (pH 5.5): 1148.91
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.33
ACD/KOC (pH 7.4): 1148.91
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 28.3±5.0 dyne/cm
Molar Volume: 112.8±5.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.35
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  0.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4854
   Biowin6 (MITI Non-Linear Model):   0.4474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3809
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2769
     BioHC Half-Life (days)     :  18.9175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.72E+003 Pa (12.9 mm Hg)
  Log Koa (Koawin est  ): 2.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-009 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-008 
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2936 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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): 1.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.3
      Log Koc:  2.676 

 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 = 1.811 (BCF = 64.72)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.0805 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.059  hours
    Half-Life from Model Lake :      97.95  hours   (4.081 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.98  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     4.39  percent
    Total to Air:               92.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            0.83         1000       
   Water     74.8            360          1000       
   Soil      22              720          1000       
   Sediment  2.05            3.24e+003    0          
     Persistence Time: 82.3 hr




                    

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