ChemSpider 2D Image | Phenol, 4,4'-(phenylethenylidene)bis- | C20H16O2

Phenol, 4,4'-(phenylethenylidene)bis-

  • Molecular FormulaC20H16O2
  • Average mass288.340 Da
  • Monoisotopic mass288.115021 Da
  • ChemSpider ID2285355

More details:

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

4,4'-(2-Phenyl-1,1-ethendiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2-Phenyl-1,1-ethenediyl)diphenol [ACD/IUPAC Name]
4,4'-(2-Phényl-1,1-éthènediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(2-Phenylethene-1,1-diyl)diphenol
Phenol, 4,4'-(2-phenylethenylidene)bis- [ACD/Index Name]
Phenol, 4,4'-(phenylethenylidene)bis-
1,1-bis(4-hydroxyphenyl)-2-phenylethene
1,1-bis(4-hydroxyphenyl)-2-phenylethylene
4-(1,2-diphenyl-vinyl)-phenol
4-[1-(4-hydroxyphenyl)-2-phenylvinyl]phenol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 203.2±20.5 °C
Index of Refraction: 1.693
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2153.68
ACD/KOC (pH 5.5): 8462.19
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2147.33
ACD/KOC (pH 7.4): 8437.24
Polar Surface Area: 40 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 235.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  7.445
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0984
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  3.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6789 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+006
      Log Koc:  6.324 

 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 = 2.785 (BCF = 609.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.657E+010  hours   (6.904E+008 days)
    Half-Life from Model Lake : 1.808E+011  hours   (7.532E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.42e-005       0.0863       1000       
   Water     9.96            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8               8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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