ChemSpider 2D Image | 3-Isopropyl-6-methyl-7-methylenetricyclo[4.4.0.0~2,8~]decane | C15H24

3-Isopropyl-6-methyl-7-methylenetricyclo[4.4.0.02,8]decane

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID462029

More details:






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

1,4-Methano-1H-indene, octahydro-4-methyl-8-methylene-7-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-6-methyl-7-methylenetricyclo[4.4.0.02,8]decane [ACD/IUPAC Name]
3-Isopropyl-6-méthyl-7-méthylènetricyclo[4.4.0.02,8]décane [French] [ACD/IUPAC Name]
3-Isopropyl-6-methyl-7-methylentricyclo[4.4.0.02,8]decan [German] [ACD/IUPAC Name]
(+)-Sativen
(+)-Sativene
1,4-Methano-1H-indene, octahydro-4-methyl-8-methylene-7-(1-methylethyl)-, [1S-(1α,3aβ,4α,7α,7aβ)]-
1,4-Methanoindan, hexahydro-7-isopropyl-4-methyl-8-methylene-
1,4-Methanoindan, hexahydro-7-isopropyl-4-methyl-8-methylene-, (+)-
6-methyl-7-methylidene-3-(propan-2-yl)tricyclo[4.4.0.0?,?]decane
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1339 (estimated with error: 39) NIST Spectra mainlib_62949, replib_109882
    • Retention Index (Linear):

      1396.3 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 3650280; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) 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: 255.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.3±0.8 kJ/mol
Flash Point: 104.9±5.8 °C
Index of Refraction: 1.505
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5405.60
ACD/KOC (pH 5.5): 16351.67
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5405.60
ACD/KOC (pH 7.4): 16351.67
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 218.3±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0637  (Modified Grain method)
    Subcooled liquid VP: 0.0822 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):  0.271
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3720
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5396
     BioHC Half-Life (days)     : 346.4034

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11 Pa (0.0822 mm Hg)
  Log Koa (Koawin est  ): 4.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  5.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-006 
       Mackay model           :  2.19E-005 
       Octanol/air (Koa) model:  4.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6925 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.368E+004
      Log Koc:  4.374 

 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 = 3.491 (BCF = 3101)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.29  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    56.67  percent
    Total to Air:               42.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           3.32         1000       
   Water     8.22            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  46.8            8.1e+003     0          
     Persistence Time: 905 hr




                    

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