ChemSpider 2D Image | Diisobutyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C24H34O8

Diisobutyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID3474527

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-, bis(2-methylpropyl) ester [ACD/Index Name]
4-Hydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diisobutyle [French] [ACD/IUPAC Name]
Diisobutyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diisobutyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1005082-06-3 [RN]
AC1N6X5T
AGN-PC-094X5E
AKOS003658285
bis(2-methylpropyl) (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
bis(2-methylpropyl) 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 188.5±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.50
ACD/KOC (pH 5.5): 1241.69
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.33
ACD/KOC (pH 7.4): 1223.40
Polar Surface Area: 119 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 380.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-013  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  21.28
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  588.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0067
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5636
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4535
 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):  6.16E-009 Pa (4.62E-011 mm Hg)
  Log Koa (Koawin est  ): 20.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  487 
       Octanol/air (Koa) model:  8.81E+007 
   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 =  61.2000 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 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    :  323.2
      Log Koc:  2.509 

 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 = 1.421 (BCF = 26.33)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+016  hours   (1.352E+015 days)
    Half-Life from Model Lake :  3.54E+017  hours   (1.475E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.66e-009       4.2          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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