ChemSpider 2D Image | 3,4-Epoxytetrahydrofuran | C4H6O2

3,4-Epoxytetrahydrofuran

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID60834

More details:

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

285-69-8 [RN]
3,4-Epoxytetrahydrofuran
3,6-dioxabicyclo(3.1.0)hexane
3,6-Dioxabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
3,6-Dioxabicyclo[3.1.0]hexane [ACD/Index Name] [ACD/IUPAC Name]
3,6-Dioxabicyclo[3.1.0]hexane [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00800639 [MDL number]
[285-69-8] [RN]
206-006-1 [EINECS]
3, 4-Epoxytetrahydrofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC196231 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 128.0±8.0 °C at 760 mmHg
    Vapour Pressure: 13.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.1±3.0 kJ/mol
    Flash Point: 31.1±12.3 °C
    Index of Refraction: 1.479
    Molar Refractivity: 19.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.45
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.45
    Polar Surface Area: 22 Å2
    Polarizability: 7.8±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 69.6±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.971e+005
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   3.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0118
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5233
   Biowin6 (MITI Non-Linear Model):   0.5100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1605
 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):  7.25E+003 Pa (54.4 mm Hg)
  Log Koa (Koawin est  ): 4.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-010 
       Octanol/air (Koa) model:  1.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-008 
       Mackay model           :  3.31E-008 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4283 E-12 cm3/molecule-sec
      Half-Life =     1.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.788E-003  L/mol-sec
  Ka Half-Life at pH 7:      57.979  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5224  hours   (217.7 days)
    Half-Life from Model Lake : 5.707E+004  hours   (2378 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.35            27.2         1000       
   Water     42.9            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 441 hr

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