ChemSpider 2D Image | 3,4-bis(4-hydroxyphenyl)-2,4-hexadienol | C18H18O3

3,4-bis(4-hydroxyphenyl)-2,4-hexadienol

  • Molecular FormulaC18H18O3
  • Average mass282.334 Da
  • Monoisotopic mass282.125580 Da
  • ChemSpider ID4946019
  • Double-bond stereo - Double-bond stereo


More details:






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

3,4-bis(4-hydroxyphenyl)-2,4-hexadienol
4,4'-[(2E,4E)-1-Hydroxy-2,4-hexadien-3,4-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2E,4E)-1-Hydroxy-2,4-hexadiene-3,4-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(2E,4E)-1-Hydroxy-2,4-hexadiène-3,4-diyl]diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(1E,2E)-1-ethylidene-2-(2-hydroxyethylidene)-1,2-ethanediyl]bis- [ACD/Index Name]
3,4-Bis(4-hydroxyphenyl)-2,4-cis,cis-hexadienol
3,4-Bis(p-hydroxyphenyl)-2,4-cis,cis-hexadienol
4,4'-(1-Ethylidene-2-(2-hydroxyethylidene)-1,2-ethanediyl)bisphenol
62080-78-8 [RN]
Phenol, 4,4'-(1-ethylidene-2-(2-hydroxyethylidene)-1,2-ethanediyl)bis-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 222.6±17.5 °C
Index of Refraction: 1.647
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 314.39
ACD/KOC (pH 5.5): 2134.49
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.73
ACD/KOC (pH 7.4): 2129.95
Polar Surface Area: 61 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 233.4±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  79.21
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1389.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.8737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8480  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2897
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1662
 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):  6.07E-007 Pa (4.55E-009 mm Hg)
  Log Koa (Koawin est  ): 18.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95 
       Octanol/air (Koa) model:  3.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.4907 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.175E+004
      Log Koc:  4.502 

 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 = 1.700 (BCF = 50.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.472E+012  hours   (2.697E+011 days)
    Half-Life from Model Lake : 7.061E+013  hours   (2.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       6.34e-007       0.00554      1000       
   Water     15.7            360          1000       
   Soil      82.5            720          1000       
   Sediment  1.83            3.24e+003    0          
     Persistence Time: 795 hr




                    

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