ChemSpider 2D Image | 2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C24H30O6

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

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID2365590

More details:

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)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethyl- [ACD/Index Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(3-hydroxy-4-méthoxyphényl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-(3-hydroxy-4-methoxy-phenyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(3-hydroxy-4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
303768-39-0 [RN]
MFCD00556208

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

A1199/0055195 [DBID]
AG-205/10073013 [DBID]
BAS 00548940 [DBID]
ChemDiv1_019785 [DBID]
EU-0035495 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 609.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 206.7±25.0 °C
    Index of Refraction: 1.569
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 5.49
    ACD/KOC (pH 5.5): 50.30
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 339.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-015  (Modified Grain method)
    Subcooled liquid VP: 6.39E-013 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):  2.103
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -18.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.0557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8749  (months      )
   Biowin4 (Primary Survey Model) :   3.0539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.1430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8227
 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):  8.52E-011 Pa (6.39E-013 mm Hg)
  Log Koa (Koawin est  ): 22.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+004 
       Octanol/air (Koa) model:  4.04E+009 
   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 = 181.8149 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2135
      Log Koc:  3.329 

 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 = 2.071 (BCF = 117.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+017  hours   (8.39E+015 days)
    Half-Life from Model Lake : 2.197E+018  hours   (9.152E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       6.63e-008       1.02         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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