ChemSpider 2D Image | Bornane | C10H18

Bornane

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID83155

More details:






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

1,7,7-Trimethylbicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]heptane [ACD/IUPAC Name]
1,7,7-Triméthylbicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
464-15-3 [RN]
Bicyclo[2.2.1]heptane, 1,7,7-trimethyl- [ACD/Index Name]
Bornane [Wiki]
Bornylane
Camphane
1,7,7-Trimethylbicyclo[2.2.1]heptane 97%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:35783 [DBID]
CHEBI:35787 [DBID]
NSC 17531 [DBID]
NSC17531 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      950 (estimated with error: 39) NIST Spectra mainlib_3526
      980 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 464153; Active phase: Apiezon L; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
      1131 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 464153; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1140 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 464153; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds identified in headspace samples of peanut oil heated under temperatures ranging from 50 to 200 C, J. Agric. Food Chem., 41(9), 1993, 1467-1470.) NIST Spectra nist ri
    • Retention Index (Linear):

      1144 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 464153; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) 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: 150.3±7.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 32.4±11.7 °C
Index of Refraction: 1.471
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.43
ACD/KOC (pH 5.5): 4207.70
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.43
ACD/KOC (pH 7.4): 4207.70
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Modified Grain method)
    MP  (exp database):  158.5 deg C
    BP  (exp database):  161 deg C
    Subcooled liquid VP: 2.88 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):  4.409
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-001  atm-m3/mole
   Group Method:   1.54E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.075E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  1.154  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3139
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.5516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5117
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5121
     BioHC Half-Life (days)     : 325.1799

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  384 Pa (2.88 mm Hg)
  Log Koa (Koawin est  ): 3.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-009 
       Octanol/air (Koa) model:  4.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-007 
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  3.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5979 E-12 cm3/molecule-sec
      Half-Life =     1.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1120
      Log Koc:  3.049 

 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 = 2.680 (BCF = 478.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.349 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    29.85  percent
    Total to Air:               69.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.9            45.9         1000       
   Water     37              900          1000       
   Soil      25.6            1.8e+003     1000       
   Sediment  21.6            8.1e+003     0          
     Persistence Time: 210 hr




                    

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