ChemSpider 2D Image | 6-Oxabicyclo[3.1.0]hex-2-ene | C5H6O

6-Oxabicyclo[3.1.0]hex-2-ene

  • Molecular FormulaC5H6O
  • Average mass82.101 Da
  • Monoisotopic mass82.041862 Da
  • ChemSpider ID145109

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

6-Oxabicyclo[3.1.0]hex-2-ene [ACD/Index Name] [ACD/IUPAC Name]
6-Oxabicyclo(3.1.0)hex-2-ene
6-Oxabicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
6-Oxabicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
[7129-41-1] [RN]
172016-38-5 [RN]
2,4a-dihydro-1aH-cyclopenta[b]oxirene
3,4-epoxycyclopentene
6-Oxa-bicyclo[3.1.0]hex-2-ene
6-OXABICYCLO[3.1.0]HEX-2-ENE, (1S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 100.6±29.0 °C at 760 mmHg
    Vapour Pressure: 42.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.6±3.0 kJ/mol
    Flash Point: -0.7±22.3 °C
    Index of Refraction: 1.534
    Molar Refractivity: 22.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 47.02
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 47.02
    Polar Surface Area: 13 Å2
    Polarizability: 8.8±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 71.8±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  65.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.988e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20945 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 :   1.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.1699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.5207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3907
 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):  8.35E+003 Pa (62.6 mm Hg)
  Log Koa (Koawin est  ): 3.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-010 
       Octanol/air (Koa) model:  4.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-008 
       Mackay model           :  2.88E-008 
       Octanol/air (Koa) model:  3.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5507 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.230 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): 2.09E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.64
      Log Koc:  0.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.769E+003  L/mol-sec
  Ka Half-Life at pH 7:      24.224  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.792  hours
    Half-Life from Model Lake :      139.2  hours   (5.798 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                5.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           1.05         1000       
   Water     48.6            360          1000       
   Soil      51              720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 227 hr

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