ChemSpider 2D Image | 2-Methyl-2-bornene | C11H18

2-Methyl-2-bornene

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID137320

More details:

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

1,2,7,7-Tetramethylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
1,2,7,7-Tetramethylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
1,2,7,7-Tétraméthylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
2-Methyl-2-bornene
Bicyclo(2.2.1)hept-2-ene, 1,2,7,7-tetramethyl-
Bicyclo[2.2.1]hept-2-ene, 1,2,7,7-tetramethyl- [ACD/Index Name]
72540-93-3 [RN]
BICYCLO[2.2.1]HEPT-2-ENE, 1,2,7,7-TETRAMETHYL-, (1S,4R)- [ACD/Index Name]
born-2-ene, 2-methyl-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1021 (estimated with error: 39) NIST Spectra mainlib_281444

    • Retention Index (Normal Alkane):

      1021 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 72540933; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri
      966.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 5 0C/min -> 100 0C ^ 10 0C/min -> 200 0C ^ 25 0C/min -> 275 0C (3 min); CAS no: 72540933; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Fravel, D.R.; Connick, W.J., Jr.; Grimm, C.C.; Lloyd, S.W., Volatile compounds emitted by sclerotia of Sclerotinia minor, Sclerotinia sclerotiorum, and Sclerotium rolfsii, J. Agric. Food Chem., 50, 2002, 3761-3764.) 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: 167.2±7.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 42.1±6.6 °C
Index of Refraction: 1.484
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1411.04
ACD/KOC (pH 5.5): 6252.28
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1411.04
ACD/KOC (pH 7.4): 6252.28
Polar Surface Area: 0 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 169.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.038
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  0.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3081
   Biowin2 (Non-Linear Model)     :   0.0710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4601
   Biowin6 (MITI Non-Linear Model):   0.3625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4248
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2311
     BioHC Half-Life (days)     : 170.2420

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  287 Pa (2.15 mm Hg)
  Log Koa (Koawin est  ): 3.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  2.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-007 
       Mackay model           :  8.37E-007 
       Octanol/air (Koa) model:  1.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5487 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1875
      Log Koc:  3.273 

 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 = 2.936 (BCF = 863)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.256  hours
    Half-Life from Model Lake :      116.5  hours   (4.854 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.76  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    41.45  percent
    Total to Air:               57.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.44            1.61         1000       
   Water     19.5            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 396 hr

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