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Search term: 1003-17-4 (Found by approved synonym)
ChemSpider 2D Image | 2,2-Dimethyltetrahydrofuran | C6H12O

2,2-Dimethyltetrahydrofuran

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID120544

More details:

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

1003-17-4 [RN]
2,2-Dimethyltetrahydrofuran [ACD/IUPAC Name]
2,2-Dimethyltetrahydrofuran [German] [ACD/IUPAC Name]
2,2-Diméthyltétrahydrofurane [French] [ACD/IUPAC Name]
Furan, tetrahydro-2,2-dimethyl- [ACD/Index Name]
1320-94-1 [RN]
2,2-dimethyloxolane
Dimethyltetrahydrofuran
Furan, tetrahydrodimethyl-
FURAN,TETRAHYDRODIMETHYL-
More...

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

ZINC05225151 [DBID]
  • Miscellaneous

    • Safety:

      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A19903
  • Gas Chromatography

    • Retention Index (Kovats):

      723 (estimated with error: 68) NIST Spectra mainlib_114781, replib_63587

    • Retention Index (Normal Alkane):

      700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1003174; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 93.0±8.0 °C at 760 mmHg
Vapour Pressure: 57.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 4.5±15.3 °C
Index of Refraction: 1.412
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 141.45
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.09
ACD/KOC (pH 7.4): 141.45
Polar Surface Area: 9 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 118.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3339
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-004  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -2.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1686
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.6625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2746
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.84E+003 Pa (43.8 mm Hg)
  Log Koa (Koawin est  ): 4.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-010 
       Octanol/air (Koa) model:  2.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-008 
       Mackay model           :  4.11E-008 
       Octanol/air (Koa) model:  2.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5837 E-12 cm3/molecule-sec
      Half-Life =     1.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.6
      Log Koc:  1.065 

 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 = 0.692 (BCF = 4.921)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.954  hours
    Half-Life from Model Lake :        138  hours   (5.748 days)

 Removal In Wastewater Treatment:
    Total removal:               8.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                6.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.92            24.3         1000       
   Water     34.6            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 286 hr

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