ChemSpider 2D Image | 4,4'-[(2-Hydroxyphenyl)methylene]bis(2,3,6-trimethylphenol) | C25H28O3

4,4'-[(2-Hydroxyphenyl)methylene]bis(2,3,6-trimethylphenol)

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID10645548

More details:

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

4,4'-[(2-Hydroxyphenyl)methylen]bis(2,3,6-trimethylphenol) [German] [ACD/IUPAC Name]
4,4'-[(2-Hydroxyphenyl)methylene]bis(2,3,6-trimethylphenol) [ACD/IUPAC Name]
4,4'-[(2-Hydroxyphényl)méthylène]bis(2,3,6-triméthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(2-hydroxyphenyl)methylene]bis[2,3,6-trimethyl- [ACD/Index Name]
(2-HYDROXYPHENYL)BIS(4-HYDROXY-2,3,5-TRIMETHYLPHENYL)METHANE
[184355-68-8] [RN]
184355-68-8 [RN]
4,4-((2-hydroxyphenyl)methylene)bis(2,3,6-trimethylphenol)
4,4-((2-hydroxyphenyl)methylene)-bis(2,3,6-trimethylphenol)
4,4'-((2-Hydroxyphenyl)methylene)bis(2,3,6-trimethylphenol)
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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: 551.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 244.4±23.3 °C
Index of Refraction: 1.621
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11362.46
ACD/KOC (pH 5.5): 27828.54
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11322.31
ACD/KOC (pH 7.4): 27730.21
Polar Surface Area: 61 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 325.6±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.01132
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -14.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2984
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0123  (months      )
   Biowin4 (Primary Survey Model) :   2.9439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8063
 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):  7.93E-009 Pa (5.95E-011 mm Hg)
  Log Koa (Koawin est  ): 21.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  1.23E+009 
   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 =  96.4932 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 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    :  4.103E+007
      Log Koc:  7.613 

 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 = 4.523 (BCF = 3.331e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+013  hours   (5.999E+011 days)
    Half-Life from Model Lake : 1.571E+014  hours   (6.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       3.93e-006       2.66         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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