ChemSpider 2D Image | 6,6-dimethylnorpin-2-ene | C9H14

6,6-dimethylnorpin-2-ene

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID213372

More details:






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

2-Norpinene, 6,6-dimethyl-
6,6-Dimethylbicyclo[3.1.1]hept-2-en [German] [ACD/IUPAC Name]
6,6-Dimethylbicyclo[3.1.1]hept-2-ene [ACD/IUPAC Name]
6,6-Diméthylbicyclo[3.1.1]hept-2-ène [French] [ACD/IUPAC Name]
6,6-dimethylnorpin-2-ene
Bicyclo[3.1.1]hept-2-ene, 6,6-dimethyl- [ACD/Index Name]
32863-61-9 [RN]
37744-42-6 [RN]
6, 6-Dimethylbicyclo[3.1.1]-2-heptene
6,6-Dimethylbicyclo[3.1.1]-2-heptene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC54388 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 150 C; CAS no: 32863619; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 175 C; CAS no: 32863619; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) NIST Spectra nist ri
      940 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 190 C; CAS no: 32863619; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) NIST Spectra nist ri
      1060 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 4 m; Column type: Packed; Start T: 150 C; CAS no: 32863619; Active phase: PEG-20M; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Luisetti, R.U.; Yunes, R.A., Correlation between molecular structure and GC retention of mono and sesquiterpenic hydrocarbons: The influence of shielding steric effects; a new polarity factor for stationary phases, J. Chromatogr. Sci., 9, 1971, 624-631.) 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: 137.4±7.0 °C at 760 mmHg
Vapour Pressure: 8.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.9±0.8 kJ/mol
Flash Point: 17.8±10.3 °C
Index of Refraction: 1.485
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.12
ACD/KOC (pH 5.5): 1544.80
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.12
ACD/KOC (pH 7.4): 1544.80
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 136.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.99
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.689E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.3894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4937
   Biowin6 (MITI Non-Linear Model):   0.4272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0345
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7709
     BioHC Half-Life (days)     :  59.0055

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12E+003 Pa (8.4 mm Hg)
  Log Koa (Koawin est  ): 3.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  4.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.67E-008 
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  3.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1117 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  728.2
      Log Koc:  2.862 

 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 = 2.165 (BCF = 146.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0683 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.138  hours
    Half-Life from Model Lake :      105.1  hours   (4.379 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.65  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    10.84  percent
    Total to Air:               85.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.84            1.04         1000       
   Water     53              900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  6.47            8.1e+003     0          
     Persistence Time: 148 hr




                    

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