ChemSpider 2D Image | 2,5-Diethoxytetrahydrofuran | C8H16O3

2,5-Diethoxytetrahydrofuran

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID86195

More details:

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

2,5-Diethoxytetrahydrofuran [ACD/IUPAC Name]
2,5-Diethoxytetrahydrofuran [German] [ACD/IUPAC Name]
2,5-Diéthoxytétrahydrofurane [French] [ACD/IUPAC Name]
222-026-3 [EINECS]
3320-90-9 [RN]
Furan, 2,5-diethoxytetrahydro- [ACD/Index Name]
"2,5-DIETHOXYOXOLANE"
2, 5-Diethoxytetrahydrofuran
2,5-diethoxyoxolane
2,5-Diethoxy-tetrahydro-furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25060 [DBID]
NSC15494 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1061 (estimated with error: 68) NIST Spectra mainlib_238264, replib_5758, replib_261856

    • Retention Index (Normal Alkane):

      1016 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 3320909; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) 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: 173.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 56.7±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 42.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.13
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.13
Polar Surface Area: 28 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 162.5±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.688  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5866
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3708
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4039
   Biowin6 (MITI Non-Linear Model):   0.2127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2040
 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):  84.1 Pa (0.631 mm Hg)
  Log Koa (Koawin est  ): 6.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  8.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3344 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.261 (BCF = 1.824)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7267  hours   (302.8 days)
    Half-Life from Model Lake : 7.938E+004  hours   (3307 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.782           10.1         1000       
   Water     38.1            360          1000       
   Soil      61              720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 432 hr

Click to predict properties on the Chemicalize site


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