ChemSpider 2D Image | 5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxyhexopyranoside | C23H24O11

5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxyhexopyranoside

  • Molecular FormulaC23H24O11
  • Average mass476.430 Da
  • Monoisotopic mass476.131866 Da
  • ChemSpider ID4508995

More details:

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

4H-1-Benzopyran-4-one, 3-[(6-deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxyhexopyranoside [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-chromen-3-yl-6-desoxyhexopyranosid [German] [ACD/IUPAC Name]
6-Désoxyhexopyranoside de 5-hydroxy-2-(4-hydroxyphényl)-6,7-diméthoxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]

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

AIDS012236 [DBID]
AIDS-012236 [DBID]
NSC134057 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 769.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 266.5±26.4 °C
Index of Refraction: 1.687
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 134.81
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.01
Polar Surface Area: 164 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 85.9±5.0 dyne/cm
Molar Volume: 299.6±5.0 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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-020  (Modified Grain method)
    Subcooled liquid VP: 1.22E-017 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):  825.1
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.282E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -22.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.6999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7175
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5049
 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):  1.63E-015 Pa (1.22E-017 mm Hg)
  Log Koa (Koawin est  ): 23.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+009 
       Octanol/air (Koa) model:  6.46E+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 = 306.6836 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.111 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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    :  13.2
      Log Koc:  1.121 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+021  hours   (9.509E+019 days)
    Half-Life from Model Lake :  2.49E+022  hours   (1.037E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.23e-006       0.322        1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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