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ChemSpider 2D Image | 2-oxiran-2-ylfuran | C6H6O2

2-oxiran-2-ylfuran

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID4481467

More details:






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

(±)-2-(Epoxyethyl)furan
2-(2-Oxiranyl)furan [ACD/IUPAC Name]
2-(2-Oxiranyl)furan [German] [ACD/IUPAC Name]
2-(2-Oxiranyl)furane [French] [ACD/IUPAC Name]
2-(Oxiran-2-yl)furan
2745-17-7 [RN]
2-oxiran-2-ylfuran
Furan, 2-oxiranyl- [ACD/Index Name]
2-(furan-2-yl)oxirane
2-(OXIRAN-2-YL)FURAN|2-(OXIRAN-2-YL)FURAN
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 163.4±20.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 55.6±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 75.21
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.21
Polar Surface Area: 26 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 91.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.65e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.163E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -3.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3478
   Biowin2 (Non-Linear Model)     :   0.1209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4207
   Biowin6 (MITI Non-Linear Model):   0.5247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  720 Pa (5.4 mm Hg)
  Log Koa (Koawin est  ): 4.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  5.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-007 
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  4.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5161 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.39
      Log Koc:  1.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.142E-001  L/mol-sec
  Ka Half-Life at pH 7:     112.326  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.54  hours   (2.689 days)
    Half-Life from Model Lake :        792  hours   (33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            2.66         1000       
   Water     44.8            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 333 hr




                    

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