ChemSpider 2D Image | 4,4'-(3-Methyl-1,1-cyclohexanediyl)bis(2,6-dimethylphenol) | C23H30O2

4,4'-(3-Methyl-1,1-cyclohexanediyl)bis(2,6-dimethylphenol)

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID2055421

More details:

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

4,4'-(3-Methyl-1,1-cyclohexandiyl)bis(2,6-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(3-Methyl-1,1-cyclohexanediyl)bis(2,6-dimethylphenol) [ACD/IUPAC Name]
4,4'-(3-Méthyl-1,1-cyclohexanediyl)bis(2,6-diméthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-(3-methylcyclohexylidene)bis[2,6-dimethyl- [ACD/Index Name]
246862-73-7 [RN]
4-[1-(4-hydroxy-3,5-dimethylphenyl)-3-methylcyclohexyl]-2,6-dimethylphenol
MFCD00096782 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 205.0±23.3 °C
Index of Refraction: 1.576
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 23099.50
ACD/KOC (pH 5.5): 46243.58
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23086.72
ACD/KOC (pH 7.4): 46218.00
Polar Surface Area: 40 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 315.2±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 6.67E-009 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):  0.008745
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.449E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.6467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0524  (months      )
   Biowin4 (Primary Survey Model) :   3.0112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1917
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7257
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8882 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.357E+006
      Log Koc:  6.867 

 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 = 3.973 (BCF = 9405)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.791E+007  hours   (2.413E+006 days)
    Half-Life from Model Lake : 6.318E+008  hours   (2.632E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.006           5.15         1000       
   Water     1.21            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 5.97e+003 hr

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