ChemSpider 2D Image | 4-[2-(3-Hydroxyphenyl)ethyl]-2-{4-[2-(3-hydroxyphenyl)ethyl]phenoxy}phenol | C28H26O4

4-[2-(3-Hydroxyphenyl)ethyl]-2-{4-[2-(3-hydroxyphenyl)ethyl]phenoxy}phenol

  • Molecular FormulaC28H26O4
  • Average mass426.504 Da
  • Monoisotopic mass426.183105 Da
  • ChemSpider ID8821454

More details:






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

4-[2-(3-Hydroxyphenyl)ethyl]-2-{4-[2-(3-hydroxyphenyl)ethyl]phenoxy}phenol [ACD/IUPAC Name]
4-[2-(3-Hydroxyphenyl)ethyl]-2-{4-[2-(3-hydroxyphenyl)ethyl]phenoxy}phenol [German] [ACD/IUPAC Name]
4-[2-(3-Hydroxyphényl)éthyl]-2-{4-[2-(3-hydroxyphényl)éthyl]phénoxy}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]- [ACD/Index Name]
perrottetin e
phenol, 4-(2-(3-hydroxyphenyl)ethyl)-2-(4-(2-(3-hydroxyphenyl)ethyl)phenoxy)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12678.79
ACD/KOC (pH 5.5): 30098.75
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12494.90
ACD/KOC (pH 7.4): 29662.19
Polar Surface Area: 70 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 342.3±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 5.28E-013 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):  0.005007
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-018  atm-m3/mole
   Group Method:   6.29E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2425
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0682  (months      )
   Biowin4 (Primary Survey Model) :   3.1544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2684
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6623
 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):  7.04E-011 Pa (5.28E-013 mm Hg)
  Log Koa (Koawin est  ): 23.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+004 
       Octanol/air (Koa) model:  5.87E+010 
   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 = 205.0153 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  1.765E+008
      Log Koc:  8.247 

 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 = 4.452 (BCF = 2.83e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.922E+015  hours   (8.01E+013 days)
    Half-Life from Model Lake : 2.097E+016  hours   (8.738E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       4.19e-006       1.25         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.17e+003 hr




                    

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