ChemSpider 2D Image | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran | C10H16O

3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID509626

More details:

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

1423352 [Beilstein]
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran [ACD/IUPAC Name]
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran [German] [ACD/IUPAC Name]
3,6-Diméthyl-2,3,3a,4,5,7a-hexahydro-1-benzofurane [French] [ACD/IUPAC Name]
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran
70786-44-6 [RN]
Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl- [ACD/Index Name]
T56 BO HUTJ D1 H1 [WLN]
3,9-Epoxy-1-p-menthene
3,9-Epoxy-p-menth-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1103 (estimated with error: 68) NIST Spectra mainlib_70232, replib_210610

    • Retention Index (Normal Alkane):

      1192 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 70786446; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.S.; Georgiev, E.V.; Damianova, S.T., Composition, quality control, and antimicrobial activity of the essential oil of long-time stored dill (Anethum graveolens L.) seeds from Bulgaria, J. Agric. Food Chem., 51, 2003, 3854-3857.) NIST Spectra nist ri
      1235 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) =>40C/min =>50C(2min) =>6C/min => 230C(10min); CAS no: 70786446; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Blank, I.; Fischer, K.-H.; Grosch, W., Intensive neutral odourants of linden honey, Z. Lebensm. Unters. Forsch., 189(5), 1989, 426-433.) NIST Spectra nist ri
      1527 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 70786446; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
      1545 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>70C/min=>60C (3min) => 3C/min => 245C (20min); CAS no: 70786446; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Schneider, R.; Razungles, A.; Augier, C.; Baumes, R., Monoterpenic and norisoprenoidic glycoconjugates of Vitis vinifera L. cv. Melon B. as precursors of odorants in Muscadet wines, J. Chromatogr. A, 936, 2001, 145-157.) NIST Spectra nist ri

    • Retention Index (Linear):

      1178 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) =>10C/min =>200C(0.5min) => 20C/min => 260C(5min); CAS no: 70786446; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perez, R.A.; Navarro, T.; de Lorenzo, C., HS-SPME analysis of the volatile compounds from spices as a source of flavour in 'Campo Real' table olive preparations, Flavour Fragr. J., 22, 2007, 265-273.) 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: 207.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 73.6±19.5 °C
Index of Refraction: 1.471
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.10
ACD/KOC (pH 5.5): 1380.89
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.10
ACD/KOC (pH 7.4): 1380.89
Polar Surface Area: 9 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 163.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.553  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  184.4
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.85 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.1697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1045
 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):  67.7 Pa (0.508 mm Hg)
  Log Koa (Koawin est  ): 5.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-008 
       Octanol/air (Koa) model:  3.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  2.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2214 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 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 = 1.648 (BCF = 44.48)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.683  hours
    Half-Life from Model Lake :      154.5  hours   (6.439 days)

 Removal In Wastewater Treatment:
    Total removal:              14.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.71  percent
    Total to Air:                8.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0819          0.501        1000       
   Water     20.9            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.384           3.24e+003    0          
     Persistence Time: 398 hr

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