ChemSpider 2D Image | 2,4,5,7a-Tetrahydro-3,6-dimethylbenzofuran | C10H14O

2,4,5,7a-Tetrahydro-3,6-dimethylbenzofuran

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID10241731

More details:






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

132437-74-2 [RN]
2,4,5,7a-Tetrahydro-3,6-dimethylbenzofuran
3,6-Dimethyl-2,4,5,7a-tetrahydro-1-benzofuran [ACD/IUPAC Name]
3,6-Dimethyl-2,4,5,7a-tetrahydro-1-benzofuran [German] [ACD/IUPAC Name]
3,6-Diméthyl-2,4,5,7a-tétrahydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 2,4,5,7a-tetrahydro-3,6-dimethyl- [ACD/Index Name]
(R)-Linden ether
125811-37-2 [RN]
Linden ether
linden-ether

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

  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1235 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 125811372; Active phase: OV-101; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Cornell University Flavornet, 1997., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 125811372; Active phase: RTX-1; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1252 (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: 125811372; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 227.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 86.8±25.1 °C
Index of Refraction: 1.515
Molar Refractivity: 45.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.57
ACD/KOC (pH 5.5): 1480.44
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.57
ACD/KOC (pH 7.4): 1480.44
Polar Surface Area: 9 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 149.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  172.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.3 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 :   2.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.816E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0256
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 4.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  3.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  2.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6897 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.24E-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 = 1.682 (BCF = 48.13)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00206 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.599  hours
    Half-Life from Model Lake :      120.2  hours   (5.009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.03  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:               43.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0492          0.148        1000       
   Water     24.5            360          1000       
   Soil      75              720          1000       
   Sediment  0.484           3.24e+003    0          
     Persistence Time: 267 hr




                    

Click to predict properties on the Chemicalize site






Advertisement