ChemSpider 2D Image | Di-tert-butyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate | C26H38O6

Di-tert-butyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID2501396

More details:






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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-2-[4-(1-methylethyl)phenyl]-6-oxo-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
4-Hydroxy-2-(4-isopropylphényl)-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
Di-tert-butyl 4-hydroxy-2-(4-isopropylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
1005050-67-8 [RN]
AC1MLVEZ
AGN-PC-05WJHJ
AKOS001668828
AKOS022003374
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0081121 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 170.3±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5341.58
ACD/KOC (pH 5.5): 16212.48
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5309.56
ACD/KOC (pH 7.4): 16115.28
Polar Surface Area: 90 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 407.0±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 7.62E-010 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):  0.4112
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4477
   Biowin2 (Non-Linear Model)     :   0.5885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6841  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4533
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5165
 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-007 Pa (7.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  3.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8356 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  812.3
      Log Koc:  2.910 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.244E-005  L/mol-sec
  Kb Half-Life at pH 8:    1765.257  years  
  Kb Half-Life at pH 7: 1.765E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.988 (BCF = 973.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+011  hours   (4.261E+009 days)
    Half-Life from Model Lake : 1.116E+012  hours   (4.648E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.71e-005       10.3         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.01e+003 hr




                    

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