ChemSpider 2D Image | Diisobutyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate | C23H32O6

Diisobutyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID4368945

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-2-phenyl-, bis(2-methylpropyl) ester [ACD/Index Name]
4-Hydroxy-4-méthyl-6-oxo-2-phényl-1,3-cyclohexanedicarboxylate de diisobutyle [French] [ACD/IUPAC Name]
Diisobutyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diisobutyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
Diisobutyl-4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1005046-26-3 [RN]
2-methylpropyl 2-hydroxy-2-methyl-5-[(2-methylpropyl)oxycarbonyl]-4-oxo-6-phenylcyclohexanecarboxylate
2-methylpropyl 4-hydroxy-4-methyl-3-[(2-methylpropyl)oxycarbonyl]-6-oxo-2-phenylcyclohexanecarboxylate
AC1NQIPA
AG-C-09757
More...

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

A3243/0137741 [DBID]
AQ-149/41675219 [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: 519.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 170.2±23.6 °C
Index of Refraction: 1.516
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.08
ACD/KOC (pH 5.5): 3030.68
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 508.32
ACD/KOC (pH 7.4): 3002.56
Polar Surface Area: 90 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 357.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  11.39
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6054
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  2.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7343 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.6
      Log Koc:  2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.778E-005  L/mol-sec
  Kb Half-Life at pH 8:    1235.401  years  
  Kb Half-Life at pH 7: 1.235E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.925 (BCF = 84.16)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+011  hours   (7.888E+009 days)
    Half-Life from Model Lake : 2.065E+012  hours   (8.605E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.7e-005        8.63         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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