ChemSpider 2D Image | Miquelianin | C21H18O13

Miquelianin

  • Molecular FormulaC21H18O13
  • Average mass478.360 Da
  • Monoisotopic mass478.074738 Da
  • ChemSpider ID4438874
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranuronosyloxy)-5,7-dihydroxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Miquelianin [Wiki]
quercetin 3-O-glucuronide
Quercetin 3-O-β-D-glucuronide
Quercetin 3-O-β-D-glucuronide
Quercetin-3-Glucuronide
Quercetin-3-O-β-D-glucuronopyranoside
More...

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

AIDS226942 [DBID]
AIDS-226942 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 927.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 325.8±27.8 °C
Index of Refraction: 1.819
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 145.6±5.0 dyne/cm
Molar Volume: 244.0±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  776.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-024  (Modified Grain method)
    Subcooled liquid VP: 6.5E-021 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):  6307
       log Kow used: 0.20 (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:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -32.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.2285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1141  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7358
 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):  8.67E-019 Pa (6.5E-021 mm Hg)
  Log Koa (Koawin est  ): 32.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+012 
       Octanol/air (Koa) model:  1.38E+020 
   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 = 302.0181 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.499 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    :  10
      Log Koc:  1.000 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+031  hours   (7.767E+029 days)
    Half-Life from Model Lake : 2.033E+032  hours   (8.473E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.58e-013       0.324        1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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