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ChemSpider 2D Image | 2-(3,5-di-tert-butyl-4-hydroxybenzyl)-5,5-dimethylcyclohexane-1,3-dione | C23H34O3

2-(3,5-di-tert-butyl-4-hydroxybenzyl)-5,5-dimethylcyclohexane-1,3-dione

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID1459134

More details:

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

1,3-Cyclohexanedione, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-5,5-dimethyl- [ACD/Index Name]
2-(3,5-di-tert-butyl-4-hydroxybenzyl)-5,5-dimethylcyclohexane-1,3-dione
2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
172292-86-3 [RN]
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 447.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.6±25.2 °C
    Index of Refraction: 1.516
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2495.82
    ACD/KOC (pH 5.5): 7711.84
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 77.04
    ACD/KOC (pH 7.4): 238.06
    Polar Surface Area: 54 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 348.0±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-010  (Modified Grain method)
    Subcooled liquid VP: 5.43E-008 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):  0.1853
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2092
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0195
 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):  7.24E-006 Pa (5.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3761 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.015E+004
      Log Koc:  4.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.406 (BCF = 2544)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.33E+008  hours   (1.804E+007 days)
    Half-Life from Model Lake : 4.724E+009  hours   (1.968E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       6.01e-005       10.5         1000       
   Water     1.29            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

    Click to predict properties on the Chemicalize site


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