ChemSpider 2D Image | 2-{[4-(Allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexanedione | C26H32O5

2-{[4-(Allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC26H32O5
  • Average mass424.529 Da
  • Monoisotopic mass424.224976 Da
  • ChemSpider ID2649305

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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-(2-propen-1-yloxy)phenyl]methyl]-5,5-dimethyl- [ACD/Index Name]
2-{[4-(Allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-{[4-(Allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{[4-(Allyloxy)phényl](2-hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)méthyl}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-{[4-(Allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl}-5,5-dimethylcyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-prop-2-enoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(4-Allyloxy-phenyl)-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(4-prop-2-enyloxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[[4-(allyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
2-{(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)[4-(prop-2-en-1-yloxy)phenyl]methyl}-5,5-dimethylcyclohexane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1548/0067381 [DBID]
AG-205/36713051 [DBID]
ChemDiv1_025356 [DBID]
EU-0018109 [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: 592.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 196.4±23.6 °C
    Index of Refraction: 1.554
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 49.50
    ACD/KOC (pH 5.5): 255.54
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.24
    Polar Surface Area: 81 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 369.2±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.0811
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -14.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7963  (months      )
   Biowin4 (Primary Survey Model) :   2.9997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4780
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1138
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  1.22E+007 
   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 = 170.3258 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  4392
      Log Koc:  3.643 

 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 = 3.289 (BCF = 1946)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+013  hours   (6.729E+011 days)
    Half-Life from Model Lake : 1.762E+014  hours   (7.341E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.000248        1.02         1000       
   Water     5.45            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

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