Found 1 result

Search term: 511806 (Found by CSID)
ChemSpider 2D Image | Isolongifolene, 4,5,9,10-dehydro- | C15H20

Isolongifolene, 4,5,9,10-dehydro-

  • Molecular FormulaC15H20
  • Average mass200.319 Da
  • Monoisotopic mass200.156494 Da
  • ChemSpider ID511806

More details:

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

2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undeca-3,5,9-trien [German] [ACD/IUPAC Name]
2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undeca-3,5,9-triene [ACD/IUPAC Name]
2,2,7,7-Tétraméthyltricyclo[6.2.1.01,6]undéca-3,5,9-triène [French] [ACD/IUPAC Name]
2H-2,4a-Methanonaphthalene, 1,5-dihydro-1,1,5,5-tetramethyl- [ACD/Index Name]
Isolongifolene, 4,5,9,10-dehydro-
1,1,5,5-tetramethyl-1,5-dihydro-2H-2,4a-methanonaphthalene
156747-45-4 [RN]
2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undeca-3,5,9-triene
2,2,7,7-tetramethyltricyclo[6.2.1.0??,???]undeca-3,5,9-triene
2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene
More...

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

  • Miscellaneous

    • Chemical Class:

      A carbotricyclic compound that is 1,5-dihydro-2H-2,4a-methanonaphthalene carrying four methyl groups at positions 1,1,5, and 5. ChEBI CHEBI:89675
  • Gas Chromatography

    • Retention Index (Kovats):

      1380 (estimated with error: 39) NIST Spectra mainlib_151550

    • Retention Index (Normal Alkane):

      1544 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 156747454; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 1147, 2007, 224-240.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 281.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.0±0.8 kJ/mol
Flash Point: 108.2±16.6 °C
Index of Refraction: 1.557
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5490.43
ACD/KOC (pH 5.5): 16534.93
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5490.43
ACD/KOC (pH 7.4): 16534.93
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 201.4±5.0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0311  (Modified Grain method)
    Subcooled liquid VP: 0.0541 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):  0.1727
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  1.069  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0999
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1179  (months      )
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.1465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9331
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.7732
     BioHC Half-Life (days)     : 5932.0088

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.21 Pa (0.0541 mm Hg)
  Log Koa (Koawin est  ): 4.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  8.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8519 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 257.4519 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.913 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.378750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    19.948 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.123 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.964E+004
      Log Koc:  4.293 

 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 = 3.682 (BCF = 4808)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.287 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.451  hours
    Half-Life from Model Lake :      134.8  hours   (5.617 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.10  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    59.95  percent
    Total to Air:               38.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0524          0.977        1000       
   Water     4.56            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement