ChemSpider 2D Image | 4,4'-(1-Phenyl-1,1-ethanediyl)bis(2,6-dimethylphenol) | C24H26O2

4,4'-(1-Phenyl-1,1-ethanediyl)bis(2,6-dimethylphenol)

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID2074028

More details:

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

4,4'-(1-Phenyl-1,1-ethandiyl)bis(2,6-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(1-Phenyl-1,1-ethanediyl)bis(2,6-dimethylphenol) [ACD/IUPAC Name]
4,4'-(1-Phényl-1,1-éthanediyl)bis(2,6-diméthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-(1-phenylethylidene)bis[2,6-dimethyl- [ACD/Index Name]
138194-61-3 [RN]
4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]-2,6-dimethylphenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797951/
MFCD00277269 [MDL number]

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

ZINC04159478 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 491.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 217.5±21.9 °C
Index of Refraction: 1.605
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20981.82
ACD/KOC (pH 5.5): 43167.80
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20960.57
ACD/KOC (pH 7.4): 43124.08
Polar Surface Area: 40 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 311.3±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.02364
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -10.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9771
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.0046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1177
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5441
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  8.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5968 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+007
      Log Koc:  7.135 

 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 = 4.743 (BCF = 5.534e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+009  hours   (5.497E+007 days)
    Half-Life from Model Lake : 1.439E+010  hours   (5.997E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00114         5.63         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.08e+003 hr

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