ChemSpider 2D Image | di(tert-butyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C25H36O7

di(tert-butyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC25H36O7
  • Average mass448.549 Da
  • Monoisotopic mass448.246094 Da
  • ChemSpider ID3546956

More details:

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

1,3-Cyclohexanedicarboxylic acid, 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
2-(4-Éthoxyphényl)-4-hydroxy-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
di(tert-butyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
1005057-74-8 [RN]
ditert-butyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
di-tert-butyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
tert-butyl 5-[(tert-butyl)oxycarbonyl]-6-(4-ethoxyphenyl)-2-hydroxy-2-methyl-4-oxocyclohexanecarboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 176.2±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1246.73
ACD/KOC (pH 5.5): 5721.95
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1240.16
ACD/KOC (pH 7.4): 5691.79
Polar Surface Area: 99 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 397.4±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-012  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  2.273
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.8809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7014
   Biowin6 (MITI Non-Linear Model):   0.2947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1516
 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):  6.04E-008 Pa (4.53E-010 mm Hg)
  Log Koa (Koawin est  ): 17.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  1E+005 
   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 =  49.0451 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  215.9
      Log Koc:  2.334 

 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 = 2.308 (BCF = 203.1)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+012  hours   (1.059E+011 days)
    Half-Life from Model Lake : 2.772E+013  hours   (1.155E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       2.06e-006       5.23         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement