ChemSpider 2D Image | 4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one | C10H14O2

4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID90387

More details:

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

1-Methyl-4-(1-methylvinyl)-7-oxabicyclo(4.1.0)heptan-2-one
1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
251-405-6 [EINECS]
4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-on [German] [ACD/IUPAC Name]
4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one [ACD/IUPAC Name]
4-Isopropényl-1-méthyl-7-oxabicyclo[4.1.0]heptan-2-one [French] [ACD/IUPAC Name]
7-Oxabicyclo(4.1.0)heptan-2-one, 1-methyl-4-(1-methylethenyl)-
7-Oxabicyclo[4.1.0]heptan-2-one, 1-methyl-4-(1-methylethenyl)- [ACD/Index Name]
(+)-2,3-Epoxy-5-isopropenyl-2-methylcyclohexanone
(1R,4R,6R)-1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptan-2-one
More...

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

NSC 316066 [DBID]
NSC126328 [DBID]
NSC316066 [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: 255.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 107.6±17.6 °C
Index of Refraction: 1.506
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.52
ACD/KOC (pH 5.5): 118.25
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.52
ACD/KOC (pH 7.4): 118.25
Polar Surface Area: 30 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0758  (Modified Grain method)
    Subcooled liquid VP: 0.106 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  221.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1440
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4820
   Biowin6 (MITI Non-Linear Model):   0.3020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6146
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 7.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  3.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7826 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.981 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): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.37
      Log Koc:  1.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.336E-004  L/mol-sec
  Ka Half-Life at pH 7:    1644.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.520 (BCF = 33.11)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        620  hours   (25.83 days)
    Half-Life from Model Lake :       6872  hours   (286.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           3.38         1000       
   Water     20.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement