ChemSpider 2D Image | 2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(4-isopropylphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C26H34O4

2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(4-isopropylphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC26H34O4
  • Average mass410.546 Da
  • Monoisotopic mass410.245697 Da
  • ChemSpider ID3060853

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

1,3-Cyclohexanedione, 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(1-methylethyl)phenyl]methyl]-5,5-dimethyl- [ACD/Index Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(4-isopropylphenyl)methyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(4-isopropylphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(4-isopropylphényl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(4-isopropylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-(4-isopropyl-phenyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-propan-2-ylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-{(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)[4-(propan-2-yl)phenyl]methyl}-5,5-dimethylcyclohexane-1,3-dione
2-{(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)[4-(methylethyl)phenyl]methyl}-5,5-dimethylcyclohexane-1,3-dione
304456-71-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1669/0071168 [DBID]
AG-205/10073008 [DBID]
CBDivE_012327 [DBID]
ChemDiv1_025364 [DBID]
EU-0051678 [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: 558.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 305.9±26.6 °C
    Index of Refraction: 1.550
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 188.13
    ACD/KOC (pH 5.5): 645.55
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.13
    Polar Surface Area: 71 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 367.2±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-014  (Modified Grain method)
    Subcooled liquid VP: 5.78E-012 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):  0.03502
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087593 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.797E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4728
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8105  (months      )
   Biowin4 (Primary Survey Model) :   2.8743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2475
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3378
 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):  7.71E-010 Pa (5.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+003 
       Octanol/air (Koa) model:  1.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2923 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8958
      Log Koc:  3.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.697 (BCF = 4973)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.344E+011  hours   (2.643E+010 days)
    Half-Life from Model Lake : 6.921E+012  hours   (2.884E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00121         1.36         1000       
   Water     3.31            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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