ChemSpider 2D Image | 2,3-Epoxycyclohexanone | C6H8O2

2,3-Epoxycyclohexanone

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID90386

More details:

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

α, β-epoxycyclohexanone
2,3-Epoxycyclohexanone
229-751-4 [EINECS]
6705-49-3 [RN]
7-Oxabicyclo(4.1.0)heptan-2-one
7-Oxabicyclo[4.1.0]heptan-2-on [German] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptan-2-one [ACD/Index Name] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptan-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexanone, 2,3-epoxy-
MFCD00192371 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

414522_ALDRICH [DBID]
NSC316062 [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: 204.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 91.4±16.2 °C
    Index of Refraction: 1.504
    Molar Refractivity: 27.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.73
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.54
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.54
    Polar Surface Area: 30 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 92.8±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.207e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8076e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3536
   Biowin2 (Non-Linear Model)     :   0.0783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.6143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0942
 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):  196 Pa (1.47 mm Hg)
  Log Koa (Koawin est  ): 5.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  1.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1088 E-12 cm3/molecule-sec
      Half-Life =     1.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.489
      Log Koc:  0.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.976E-005  L/mol-sec
  Ka Half-Life at pH 7:    4413.894  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.155 (BCF = 1.428)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1394  hours   (58.1 days)
    Half-Life from Model Lake :  1.53E+004  hours   (637.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            31.7         1000       
   Water     40.4            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 405 hr

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