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

Molecular FormulaC₂₄H₃₀O₅
Average mass398.492 Da
Monoisotopic mass398.209320 Da
ChemSpider ID484957

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Names and Synonyms
Database ID(s)

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-methoxyphenyl)methyl]-5,5-dimethyl- [ACD/Index Name]

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

2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(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)(4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(4-methoxyphenyl)methyl]-5, 5-dimethylcyclohexane-1,3-dione

2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(4-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

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

A0935/0043780 [DBID]

BAS 00633796 [DBID]

CBDivE_000534 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental LogP:
  
  4.099 Vitas-M STK730814
Gas Chromatography
- Retention Index (Kovats):
  
  3162 (estimated with error: 89) NIST Spectra mainlib_224664

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

Density:	1.2±0.1 g/cm³
Boiling Point:	567.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	89.6±3.0 kJ/mol
Flash Point:	191.3±23.6 °C
Index of Refraction:	1.555
Molar Refractivity:	109.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.10
ACD/LogD (pH 5.5):	2.35
ACD/BCF (pH 5.5):	18.66
ACD/KOC (pH 5.5):	128.95
ACD/LogD (pH 7.4):	0.04
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	81 Å²
Polarizability:	43.4±0.5 10^-24cm³
Surface Tension:	45.4±3.0 dyne/cm
Molar Volume:	341.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-014  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.6215
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94905 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 :   5.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.0290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8539  (months      )
   Biowin4 (Primary Survey Model) :   3.0373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4879
   Biowin6 (MITI Non-Linear Model):   0.1549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9988
 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):  1.04E-009 Pa (7.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  2.25E+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 = 139.1580 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 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    :  1291
      Log Koc:  3.111 

 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 = 2.638 (BCF = 434.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+013  hours   (8.559E+011 days)
    Half-Life from Model Lake : 2.241E+014  hours   (9.337E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       4.54e-005       1.23         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site

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

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Experimental LogP:

Retention Index (Kovats):

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