ChemSpider 2D Image | 2,3-Epoxyoxepin | C6H4O2

2,3-Epoxyoxepin

  • Molecular FormulaC6H4O2
  • Average mass108.095 Da
  • Monoisotopic mass108.021126 Da
  • ChemSpider ID19991112

More details:






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

2,3-Epoxyoxepin
2,8-Dioxabicyclo[5.1.0]octa-1(7),3,5-trien [German] [ACD/IUPAC Name]
2,8-Dioxabicyclo[5.1.0]octa-1(7),3,5-triene [ACD/Index Name] [ACD/IUPAC Name]
2,8-Dioxabicyclo[5.1.0]octa-1(7),3,5-triène [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 191.2±22.7 °C
Index of Refraction: 1.607
Molar Refractivity: 28.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 18 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 82.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1121
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79257 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 :   2.96E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  0.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0014
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.3329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  372 Pa (2.79 mm Hg)
  Log Koa (Koawin est  ): 2.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-009 
       Octanol/air (Koa) model:  4.34E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-007 
       Mackay model           :  6.45E-007 
       Octanol/air (Koa) model:  3.47E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.9400 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.635 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.599
      Log Koc:  0.204 

 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 = 1.097 (BCF = 12.51)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      98.98  hours   (4.124 days)

 Removal In Wastewater Treatment:
    Total removal:              92.03  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               91.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            0.923        1000       
   Water     87.9            360          1000       
   Soil      10.2            720          1000       
   Sediment  0.472           3.24e+003    0          
     Persistence Time: 70.3 hr




                    

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