ChemSpider 2D Image | RN8780000 | C6H8O

RN8780000

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID141327

More details:

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

Cyclohexene-3,4-epoxide
3,4-EPOXY-1-CYCLOHEXENE
3,4-EPOXYCYCLOHEXENE, (±)-
6705-51-7 [RN]
7-Oxabicyclo[4.1.0]hept-2-en [German] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-2-ene [ACD/Index Name] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-2-ène [French] [ACD/IUPAC Name]
MFCD01710805
RN8780000
(±)-3,4-epoxycyclohexene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

55T316002F [DBID]
BRN 0383600 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 127.8±19.0 °C at 760 mmHg
    Vapour Pressure: 13.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.0±3.0 kJ/mol
    Flash Point: 19.2±19.5 °C
    Index of Refraction: 1.513
    Molar Refractivity: 26.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.90
    ACD/KOC (pH 5.5): 74.67
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.90
    ACD/KOC (pH 7.4): 74.67
    Polar Surface Area: 13 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 89.6±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11449 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.027E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3544
   Biowin2 (Non-Linear Model)     :   0.1436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5043
   Biowin6 (MITI Non-Linear Model):   0.4786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2707
 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):  2.79E+003 Pa (20.9 mm Hg)
  Log Koa (Koawin est  ): 3.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-009 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-008 
       Mackay model           :  8.61E-008 
       Octanol/air (Koa) model:  9.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6111 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.93
      Log Koc:  1.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.608E+003  L/mol-sec
  Ka Half-Life at pH 7:      20.599  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.412 (BCF = 2.584)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.959  hours
    Half-Life from Model Lake :      136.3  hours   (5.68 days)

 Removal In Wastewater Treatment:
    Total removal:               8.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                6.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           1.04         1000       
   Water     43.2            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0996          3.24e+003    0          
     Persistence Time: 235 hr

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