ChemSpider 2D Image | Oxepin | C6H6O


  • Molecular FormulaC6H6O
  • Average mass94.111 Da
  • Monoisotopic mass94.041862 Da
  • ChemSpider ID4953942

More details:

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

291-70-3 [RN]
Oxepin [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Oxepin [German] [ACD/Index Name] [ACD/IUPAC Name]
Oxepine [ACD/IUPAC Name]
Oxépine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 183.1±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 56.1±14.4 °C
Index of Refraction: 1.502
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.17
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.17
Polar Surface Area: 9 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 95.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1668
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20411 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 :   2.41E-002  atm-m3/mole
   Group Method:   3.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.686E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -0.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3554
   Biowin2 (Non-Linear Model)     :   0.1472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4708
   Biowin6 (MITI Non-Linear Model):   0.4682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1377
 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):  1.44E+003 Pa (10.8 mm Hg)
  Log Koa (Koawin est  ): 2.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-009 
       Octanol/air (Koa) model:  3.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-008 
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  3.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6400 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   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): 1.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.61
      Log Koc:  1.220 

 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 = 0.979 (BCF = 9.529)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.711  hours
    Half-Life from Model Lake :      110.9  hours   (4.622 days)

 Removal In Wastewater Treatment:
    Total removal:              15.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:               13.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            1.44         1000       
   Water     31.5            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 261 hr


Click to predict properties on the Chemicalize site

Feedback Form