ChemSpider 2D Image | 4-[1-(2,4-Dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)vinyl]-1,3-benzenediol | C28H24O8

4-[1-(2,4-Dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)vinyl]-1,3-benzenediol

  • Molecular FormulaC28H24O8
  • Average mass488.485 Da
  • Monoisotopic mass488.147125 Da
  • ChemSpider ID9278123

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 4-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]- [ACD/Index Name]
4-[1-(2,4-Dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)vinyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[1-(2,4-Dihydroxyphényl)-2-(3,5-dihydroxyphényl)éthyl]-6-[(E)-2-(3,5-dihydroxyphényl)vinyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[1-(2,4-Dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)vinyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483644/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 353.7±28.9 °C
Index of Refraction: 1.812
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.90
ACD/KOC (pH 5.5): 2806.37
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 441.57
ACD/KOC (pH 7.4): 2688.67
Polar Surface Area: 162 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 317.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-021  (Modified Grain method)
    Subcooled liquid VP: 6.52E-018 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):  0.4219
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -36.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  40.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5508
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0819
 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):  8.69E-016 Pa (6.52E-018 mm Hg)
  Log Koa (Koawin est  ): 40.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+009 
       Octanol/air (Koa) model:  1.32E+028 
   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 = 261.0550 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.6550 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.500 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.665 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.092E+009
      Log Koc:  9.707 

 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 = 2.801 (BCF = 633)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.988E+034  hours   (3.328E+033 days)
    Half-Life from Model Lake : 8.714E+035  hours   (3.631E+034 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       4.28e-020       0.678        1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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