ChemSpider 2D Image | 3-Vinyl-7-oxabicyclo[4.1.0]heptane | C8H12O

3-Vinyl-7-oxabicyclo[4.1.0]heptane

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID7544

More details:

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

4-Vinylcyclohexene monoepoxide
3-ethenyl-7-Oxabicyclo[4.1.0]heptane
3-Vinyl-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
3-Vinyl-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]
3-Vinyl-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane, 3-ethenyl- [ACD/Index Name]
7-Oxabicyclo[4.1.0]heptane, 3-vinyl-
[106-86-5] [RN]
1, 2-Epoxy-4-vinylcyclohexane
1,2-Epoxy-4-vinylcyclohexane
More...

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

152544_ALDRICH [DBID]
AI3-26045 [DBID]
BRN 0107390 [DBID]
EP-101 [DBID]
MFCD00022356 [DBID]
NSC 35409 [DBID]
NSC35409 [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: 169.0±9.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 48.1±16.7 °C
Index of Refraction: 1.564
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.15
ACD/KOC (pH 5.5): 254.94
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.15
ACD/KOC (pH 7.4): 254.94
Polar Surface Area: 13 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 117.1±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) =  2.43
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-100 deg C
    BP  (exp database):  169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1621
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1571.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -2.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3411
   Biowin2 (Non-Linear Model)     :   0.1012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.3187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1166
 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):  267 Pa (2 mm Hg)
  Log Koa (Koawin est  ): 4.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  3.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-007 
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  2.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1903 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-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 :  1.281E+000  L/mol-sec
  Ka Half-Life at pH 7:      62.604  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000216 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.158  hours
    Half-Life from Model Lake :      138.8  hours   (5.783 days)

 Removal In Wastewater Treatment:
    Total removal:              11.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                9.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            5.65         1000       
   Water     31.5            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 284 hr

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