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

Molecular FormulaC₂₂H₂₈O₅
Average mass372.455 Da
Monoisotopic mass372.193665 Da
ChemSpider ID2105306

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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)(5-methyl-2-furanyl)methyl]-5,5-dimethyl- [ACD/Index Name]

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

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

2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(5-méthyl-2-furyl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]

2-[(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-methyl-2-furyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-(5-methyl-furan-2-yl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione

2-((2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-methylfuran-2-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

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

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

BAS 00605305 [DBID]

CBDivE_002020 [DBID]

MLS000562325 [DBID]

SMR000175562 [DBID]

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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	507.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	81.9±3.0 kJ/mol
Flash Point:	260.7±30.1 °C
Index of Refraction:	1.544
Molar Refractivity:	99.9±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	3.80
ACD/LogD (pH 5.5):	2.22
ACD/BCF (pH 5.5):	13.78
ACD/KOC (pH 5.5):	96.03
ACD/LogD (pH 7.4):	-0.09
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	85 Å²
Polarizability:	39.6±0.5 10^-24cm³
Surface Tension:	45.4±3.0 dyne/cm
Molar Volume:	316.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-013  (Modified Grain method)
    Subcooled liquid VP: 7.66E-011 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):  1.24
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1443 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 :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4909
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8947  (months      )
   Biowin4 (Primary Survey Model) :   2.9292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.0979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2782
 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):  1.02E-008 Pa (7.66E-011 mm Hg)
  Log Koa (Koawin est  ): 17.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  294 
       Octanol/air (Koa) model:  8.38E+004 
   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 = 239.8186 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  1593
      Log Koc:  3.202 

 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 = 2.512 (BCF = 324.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+012  hours   (4.442E+010 days)
    Half-Life from Model Lake : 1.163E+013  hours   (4.845E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       8.08e-005       0.831        1000       
   Water     8.28            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.75            1.3e+004     0          
     Persistence Time: 2.96e+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)(5-methyl-2-furyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione

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