ChemSpider 2D Image | 3-Vinyl-7-oxabicyclo[4.1.0]hepta-2,4-diene | C8H8O

3-Vinyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID2299506

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

3-Vinyl-7-oxabicyclo[4.1.0]hepta-2,4-dien [German] [ACD/IUPAC Name]
3-Vinyl-7-oxabicyclo[4.1.0]hepta-2,4-diene [ACD/IUPAC Name]
3-Vinyl-7-oxabicyclo[4.1.0]hepta-2,4-diène [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hepta-2,4-diene, 3-ethenyl- [ACD/Index Name]
1-Vinylbenzene 3,4-oxide
1-Vinylbenzene-3,4-oxide
3-ethenyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
3-Vinyl-7-oxabicyclo(4.1.0)hepta-2,4-diene
78619-09-7 [RN]
7-Oxabicyclo(4.1.0)hepta-2,4-diene, 3-ethenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4956239 [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: 192.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 63.6±22.3 °C
Index of Refraction: 1.655
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 124.47
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.47
Polar Surface Area: 13 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 101.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1516
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1756.4 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 :   1.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -2.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3430
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.2427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2166
 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):  395 Pa (2.96 mm Hg)
  Log Koa (Koawin est  ): 4.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-009 
       Octanol/air (Koa) model:  6.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-007 
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  4.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2122 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 4.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.87
      Log Koc:  1.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.443E+003  L/mol-sec
  Ka Half-Life at pH 7:       1.334  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.941 (BCF = 8.736)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.017  hours
    Half-Life from Model Lake :      157.6  hours   (6.565 days)

 Removal In Wastewater Treatment:
    Total removal:               8.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                6.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           0.533        1000       
   Water     29.9            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 324 hr

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