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Search term: MF = 'C_{26}H_{20}O_{2}'
ChemSpider 2D Image | 4,4'-(2,2-Diphenyl-1,1-ethenediyl)diphenol | C26H20O2

4,4'-(2,2-Diphenyl-1,1-ethenediyl)diphenol

  • Molecular FormulaC26H20O2
  • Average mass364.436 Da
  • Monoisotopic mass364.146332 Da
  • ChemSpider ID13088473

More details:

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

4,4'-(2,2-Diphenyl-1,1-ethendiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2,2-Diphenyl-1,1-ethenediyl)diphenol [ACD/IUPAC Name]
4,4'-(2,2-Diphényl-1,1-éthènediyl)diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-(2,2-diphenylethenylidene)bis- [ACD/Index Name]
4,4'-(2,2-Diphenylethene-1,1-diyl)diphenol
4-[1-(4-hydroxyphenyl)-2,2-diphenylethenyl]phenol
919789-77-8 [RN]
bis(4-hydroxylphenyl)diphenylethene

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 216.3±21.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 5.79
    ACD/BCF (pH 5.5): 14785.26
    ACD/KOC (pH 5.5): 33600.57
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14743.06
    ACD/KOC (pH 7.4): 33504.68
    Polar Surface Area: 40 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 302.4±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-013  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  0.3965
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.785E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0618
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0957
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  1.07E-008 Pa (8.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  6.9E+005 
   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 = 176.6120 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3628.799805 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.455 Min
   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    :  8.293E+007
      Log Koc:  7.919 

 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 = 3.525 (BCF = 3352)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.155E+011  hours   (1.731E+010 days)
    Half-Life from Model Lake : 4.533E+012  hours   (1.889E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000103        0.00754      1000       
   Water     6.49            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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