ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C25H36O8

Bis(2-methyl-2-propanyl) 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC25H36O8
  • Average mass464.548 Da
  • Monoisotopic mass464.241028 Da
  • ChemSpider ID4275787

More details:






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

1,3-Cyclohexanedicarboxylic acid, 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
2-(3-Éthoxy-4-hydroxyphényl)-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-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1024415-87-9 [RN]
AC1NNQ78
AGN-PC-05ZLGY
AKOS001685670
AKOS022005668
AT-057/41675266
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 186.3±23.6 °C
Index of Refraction: 1.525
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.59
ACD/KOC (pH 5.5): 2428.81
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.10
ACD/KOC (pH 7.4): 2399.84
Polar Surface Area: 119 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 395.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-013  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  7.657
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -17.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7098
   Biowin6 (MITI Non-Linear Model):   0.2756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9754
 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):  5.19E-009 Pa (3.89E-011 mm Hg)
  Log Koa (Koawin est  ): 20.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  578 
       Octanol/air (Koa) model:  1.75E+008 
   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 =  58.4298 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  357
      Log Koc:  2.553 

 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 = 1.741 (BCF = 55.05)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+016  hours   (1.035E+015 days)
    Half-Life from Model Lake :  2.71E+017  hours   (1.129E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.34e-009       4.39         1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr




                    

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