ChemSpider 2D Image | (1E,2R,3R)-2-(3,5-Dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-4,6-indanediol | C28H22O6

(1E,2R,3R)-2-(3,5-Dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-4,6-indanediol

  • Molecular FormulaC28H22O6
  • Average mass454.471 Da
  • Monoisotopic mass454.141632 Da
  • ChemSpider ID4476724
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(1E,2R,3R)-2-(3,5-Dihydroxyphenyl)-1-(4-hydroxybenzyliden)-3-(4-hydroxyphenyl)-4,6-indandiol [German] [ACD/IUPAC Name]
(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
(1E,2R,3R)-2-(3,5-Dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-4,6-indanediol [ACD/IUPAC Name]
(1E,2R,3R)-2-(3,5-Dihydroxyphényl)-1-(4-hydroxybenzylidène)-3-(4-hydroxyphényl)-4,6-indanediol [French] [ACD/IUPAC Name]
1H-Indene-4,6-diol, 2-(3,5-dihydroxyphenyl)-2,3-dihydro-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylene]-, (1E,2R,3R)- [ACD/Index Name]
(±)-quadrangularin A
252557-25-8 [RN]
quadrangularin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 723.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 323.4±24.2 °C
Index of Refraction: 1.790
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1697.73
ACD/KOC (pH 5.5): 7136.69
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1654.61
ACD/KOC (pH 7.4): 6955.43
Polar Surface Area: 121 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 305.3±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-021  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.1452
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001209 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 :   1.94E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.931E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -23.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4212
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0287
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0085
 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):  3.71E-016 Pa (2.78E-018 mm Hg)
  Log Koa (Koawin est  ): 28.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+009 
       Octanol/air (Koa) model:  6.78E+015 
   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 = 566.7700 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.479980 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.010 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    :  1.077E+006
      Log Koc:  6.032 

 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 = 3.414 (BCF = 2595)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.434E+021  hours   (2.681E+020 days)
    Half-Life from Model Lake : 7.019E+022  hours   (2.924E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       8.35e-007       0.0582       1000       
   Water     6.33            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  29.5            8.1e+003     0          
     Persistence Time: 2.56e+003 hr




                    

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