ChemSpider 2D Image | 6,6,9a-Trimethyldodecahydronaphtho[2,1-b]furan | C15H26O

6,6,9a-Trimethyldodecahydronaphtho[2,1-b]furan

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID170192

More details:






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

6,6,9a-Trimethyldodecahydronaphtho[2,1-b]furan [ACD/IUPAC Name]
6,6,9a-Trimethyldodecahydronaphtho[2,1-b]furan [German] [ACD/IUPAC Name]
6,6,9a-Triméthyldodécahydronaphto[2,1-b]furane [French] [ACD/IUPAC Name]
Naphtho[2,1-b]furan, dodecahydro-6,6,9a-trimethyl- [ACD/Index Name]
65588-69-4 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1756 (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 ^ 20 K/min -> 70 0C ^ 9 K/min -> 280 0C; CAS no: 65588694; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Stojanovic, G.; Palic, R.; Alagic, S.; Zekovic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of semi-oriental tobacco, Otlja, Flavour Fragr. J., 15, 2000, 335-338.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1748 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 65588694; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      2199 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 65588694; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) 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: 267.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 99.8±15.3 °C
Index of Refraction: 1.477
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2435.23
ACD/KOC (pH 5.5): 9240.19
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2435.23
ACD/KOC (pH 7.4): 9240.19
Polar Surface Area: 9 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 236.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00804  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  7.07
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-004  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -1.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0735
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.1327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0501
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 6.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  3.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  2.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0043 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2334
      Log Koc:  3.368 

 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 = 2.613 (BCF = 410.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.881  hours
    Half-Life from Model Lake :      167.4  hours   (6.974 days)

 Removal In Wastewater Treatment:
    Total removal:              51.05  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    42.80  percent
    Total to Air:                7.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           8.02         1000       
   Water     10.1            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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