ChemSpider 2D Image | 4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl hexopyranosiduronate | C26H21O10

4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl hexopyranosiduronate

  • Molecular FormulaC26H21O10
  • Average mass493.440 Da
  • Monoisotopic mass493.114014 Da
  • ChemSpider ID3834728
  • Charge - Charge


More details:






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

1(3H)-Isobenzofuranone, 3-[4-(hexopyranuronosyloxy)phenyl]-3-(4-hydroxyphenyl)-, ion(1-) [ACD/Index Name]
4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl hexopyranosiduronate [ACD/IUPAC Name]
4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenylhexopyranosiduronat [German] [ACD/IUPAC Name]

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

Density:
Boiling Point: 804.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 276.5±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-023  (Modified Grain method)
    Subcooled liquid VP: 3.48E-020 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):  677.1
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -25.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9516
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8687  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7388
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3123
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.64E-018 Pa (3.48E-020 mm Hg)
  Log Koa (Koawin est  ): 26.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+011 
       Octanol/air (Koa) model:  4.86E+013 
   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 = 121.2433 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 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    :  59.2
      Log Koc:  1.772 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.51E+023  hours   (2.712E+022 days)
    Half-Life from Model Lake : 7.101E+024  hours   (2.959E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.12e-006       2.12         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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