ChemSpider 2D Image | Norbornane | C7H12

Norbornane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID8878

More details:






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

205-996-2 [EINECS]
279-23-2 [RN]
Bicyclo(2.2.1)heptane (9CI)
Bicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
Norbornane [Wiki]
1,4-Endomethylenecyclohexane
4-05-00-00258 [Beilstein]
Bicyclo(2.2.1)heptane
More...

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

AI3-51350 [DBID]
BRN 1900379 [DBID]
N32008_ALDRICH [DBID]
NSC 91457 [DBID]
NSC91457 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      748 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 279232; Active phase: SE-30; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri
      748.7 (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: 279232; 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
      752.9 (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: 279232; 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
      745.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 70 m; Column type: Capillary; Start T: 40 C; CAS no: 279232; Active phase: Squalane; Data type: Kovats RI; Authors: Stopp, I.; Engewald, W.; Kuhn, H.; Welsch, Th., Molekulstruktur und retentionsverhalten. VIII. Zum gaschromatographischen retentionsverhalten von dicyclopentadienderivaten, J. Chromatogr., 147, 1978, 21-30.) NIST Spectra nist ri
      742 (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: 279232; 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 mainlib_235491, replib_863, replib_114371, nist ri
      747 (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: 279232; 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
      754 (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: 279232; 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
      759 (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: 279232; 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
      777 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 279232; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gas-Chromatographische Retentionsdaten und Struktur Chemischer Verbindungen. I. Verzweigte Aliphatische und Alicyclische Carbonsaure-Methylester, J. Chromatogr., 14, 1964, 157-177.) NIST Spectra nist ri
      860 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 279232; Active phase: Carbowax 20M; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Heintz, M.; Gruselle, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et donnees de retention en chromatographie en phase gaseuse. VI. Alcools et esters methyliques de structures cycliques, Chromatographia, 9(8), 1976, 367-372.) NIST Spectra nist ri
    • Retention Index (Linear):

      756.3 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 279232; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 112.6±7.0 °C at 760 mmHg
Vapour Pressure: 25.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±0.8 kJ/mol
Flash Point: -0.2±11.7 °C
Index of Refraction: 1.488
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.91
ACD/KOC (pH 5.5): 1614.85
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.91
ACD/KOC (pH 7.4): 1614.85
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 105.2±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) =  3.07
    Log Kow (Exper. database match) =  3.78
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26  (Modified Grain method)
    MP  (exp database):  87.5 deg C
    BP  (exp database):  105.3 deg C
    Subcooled liquid VP: 32.9 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.6
       log Kow used: 3.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-001  atm-m3/mole
   Group Method:   4.55E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.074E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (exp database)
  Log Kaw used:  0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.995
      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)    :   0.5495
   Biowin6 (MITI Non-Linear Model):   0.6622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3149
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5697
     BioHC Half-Life (days)     :  37.1299

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.39E+003 Pa (32.9 mm Hg)
  Log Koa (Koawin est  ): 2.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-010 
       Octanol/air (Koa) model:  2.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-008 
       Mackay model           :  5.47E-008 
       Octanol/air (Koa) model:  1.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1536 E-12 cm3/molecule-sec
      Half-Life =     1.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 3.78 (expkow database)

 Volatilization from Water:
    Henry LC:  0.149 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:              98.44  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    11.90  percent
    Total to Air:               86.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.7            46.8         1000       
   Water     47.8            360          1000       
   Soil      23.7            720          1000       
   Sediment  3.79            3.24e+003    0          
     Persistence Time: 129 hr




                    

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