ChemSpider 2D Image | 7,8-Dihydroxy-3-(4-hydroxyphenyl)dibenzo[b,d]furan-1,2,4-triyl triacetate | C24H18O10

7,8-Dihydroxy-3-(4-hydroxyphenyl)dibenzo[b,d]furan-1,2,4-triyl triacetate

  • Molecular FormulaC24H18O10
  • Average mass466.394 Da
  • Monoisotopic mass466.089996 Da
  • ChemSpider ID8519912

More details:

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

1,2,4,7,8-Dibenzofuranpentol, 3-(4-hydroxyphenyl)-, 1,2,4-triacetate [ACD/Index Name]
112209-53-7 [RN]
7,8-Dihydroxy-3-(4-hydroxyphenyl)dibenzo[b,d]furan-1,2,4-triyl triacetate [ACD/IUPAC Name]
7,8-Dihydroxy-3-(4-hydroxyphenyl)dibenzo[b,d]furan-1,2,4-triyl-triacetat [German] [ACD/IUPAC Name]
Triacétate de 7,8-dihydroxy-3-(4-hydroxyphényl)dibenzo[b,d]furane-1,2,4-triyle [French] [ACD/IUPAC Name]
3,4-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0??,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl acetate
3,4-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl acetate
BL IV
cibacron blue
Cibacron blue 3GA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.5±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.50
ACD/KOC (pH 5.5): 670.79
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 47.03
ACD/KOC (pH 7.4): 504.74
Polar Surface Area: 153 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 313.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-017  (Modified Grain method)
    Subcooled liquid VP: 4.59E-014 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):  0.1809
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -21.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5274
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7001  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7942
   Biowin6 (MITI Non-Linear Model):   0.4917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9605
 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):  6.12E-012 Pa (4.59E-014 mm Hg)
  Log Koa (Koawin est  ): 25.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+005 
       Octanol/air (Koa) model:  6.71E+012 
   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 =  69.1151 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.857 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    :  3.513E+006
      Log Koc:  6.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.254E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.348  hours  
  Kb Half-Life at pH 7:       6.395  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.043E+020  hours   (8.511E+018 days)
    Half-Life from Model Lake : 2.228E+021  hours   (9.285E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.71e-009       3.72         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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