ChemSpider 2D Image | Quercetagitrin | C21H20O13

Quercetagitrin

  • Molecular FormulaC21H20O13
  • Average mass480.376 Da
  • Monoisotopic mass480.090393 Da
  • ChemSpider ID4478801

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranoside
2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-3,5,6-trihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-one
2-(3,4-Dihydroxyphényl)-3,5,6-trihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-4H-chromén-4-one
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy- [ACD/Index Name]
548-75-4 [RN]
Quercetagitrin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4DX1W79Z8Y [DBID]
UNII:4DX1W79Z8Y [DBID]
UNII-4DX1W79Z8Y [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 908.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 138.3±3.0 kJ/mol
    Flash Point: 318.3±27.8 °C
    Index of Refraction: 1.800
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 9
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.66
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 227 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 127.8±3.0 dyne/cm
    Molar Volume: 255.1±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-025  (Modified Grain method)
    Subcooled liquid VP: 8.68E-022 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):  4.391e+004
       log Kow used: -1.27 (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
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -28.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6990
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0156  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9998
   Biowin6 (MITI Non-Linear Model):   0.3244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3712
 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):  1.16E-019 Pa (8.68E-022 mm Hg)
  Log Koa (Koawin est  ): 26.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+013 
       Octanol/air (Koa) model:  2.29E+014 
   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 = 301.2358 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.565 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  207.6
      Log Koc:  2.317 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.101E+026  hours   (3.792E+025 days)
    Half-Life from Model Lake : 9.928E+027  hours   (4.137E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.08e-007       0.643        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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