ChemSpider 2D Image | Isophorone oxide | C9H14O2

Isophorone oxide

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID23466

More details:

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

10276-21-8 [RN]
4,4,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-2-ONE
4,4,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-on [German] [ACD/IUPAC Name]
4,4,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-one [ACD/IUPAC Name]
4,4,6-Triméthyl-7-oxabicyclo[4.1.0]heptan-2-one [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl- [ACD/Index Name]
Isophorone oxide
MFCD00085465 [MDL number]
2,3-Epoxy-3,5, 5-trimethylcyclohexanone
2,3-Epoxy-3,5,5-trimethyl-1-cyclohexanone
More...

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

404675_ALDRICH [DBID]
NSC63367 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1110 (estimated with error: 89) NIST Spectra mainlib_197380, replib_46772, replib_289275

    • Retention Index (Normal Alkane):

      1333 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ( 1 min) ^ 5 0C/min -> 200 0C (1 min) ^ 20 0C/min -> 280 0C (21 min); CAS no: 10276218; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jalali-Heravi, M.; Parastar, H.; Ebrahimi-Najafabadi, H., Chracterization of volatile components of Iranian saffron using factorial-based response surface modeling of ultrasonic extraction combined with gas chromatography - mass spectrometry analysis, J. Chromatogr. A, 1216, 2009, 6088-6097.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 76.5±16.2 °C
Index of Refraction: 1.479
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 95.20
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 95.20
Polar Surface Area: 30 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 145.9±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.287  (Modified Grain method)
    Subcooled liquid VP: 0.308 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):  605.9
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0343
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5609
   Biowin6 (MITI Non-Linear Model):   0.5000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9208
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3143 E-12 cm3/molecule-sec
      Half-Life =     1.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.489E-005  L/mol-sec
  Ka Half-Life at pH 7:    2932.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.175 (BCF = 14.95)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      700.4  hours   (29.18 days)
    Half-Life from Model Lake :       7744  hours   (322.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            40.7         1000       
   Water     23.2            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 980 hr

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