ChemSpider 2D Image | 2-Methyl-2-norbornene | C8H12

2-Methyl-2-norbornene

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID120279

More details:

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

2-Methyl-2-norbornene
2-Methylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
2-Methylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
2-Méthylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
2-Norbornene, 2-methyl-
694-92-8 [RN]
Bicyclo(2.2.1)hept-2-ene, 2-methyl-
Bicyclo[2.2.1]hept-2-ene, 2-methyl- [ACD/Index Name]
2-Methylbicyclo(2.2.1)heptene
2-Methylbicyclo[2.2.1]heptene
More...

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

NSC135006 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      813 (estimated with error: 39) NIST Spectra mainlib_60854, replib_138892
      1097 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>2C/min =>140C= 5C/min =>250C(5min); CAS no: 694928; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessi, S.; Cabras, P., Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All., J. Agric. Food Chem., 53, 2005, 10148-10153.) 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: 131.4±7.0 °C at 760 mmHg
Vapour Pressure: 11.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.4±0.8 kJ/mol
Flash Point: 16.5±6.6 °C
Index of Refraction: 1.507
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.42
ACD/KOC (pH 5.5): 1829.26
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.42
ACD/KOC (pH 7.4): 1829.26
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 116.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.19
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  0.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4810
   Biowin6 (MITI Non-Linear Model):   0.4753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4018
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2887
     BioHC Half-Life (days)     :  19.4387

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.47E+003 Pa (11 mm Hg)
  Log Koa (Koawin est  ): 3.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-009 
       Octanol/air (Koa) model:  2.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-008 
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  1.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8279 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.19E-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 = 1.916 (BCF = 82.43)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.0607 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.071  hours
    Half-Life from Model Lake :       98.9  hours   (4.121 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.08  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.86  percent
    Total to Air:               90.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.615           0.521        1000       
   Water     64.4            360          1000       
   Soil      32.7            720          1000       
   Sediment  2.33            3.24e+003    0          
     Persistence Time: 95.6 hr

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