ChemSpider 2D Image | Kaempferol-3-Glucuronide | C21H18O12

Kaempferol-3-Glucuronide

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID4477252

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

22688-78-4 [RN]
4H-1-Benzopyran-4-one, 3-(β-D-glucopyranuronosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
kaempferol 3-O-glucuronide
Kaempferol 3-O-β-D-glucuronide
Kaempferol-3-Glucuronide
(2S,3S,4S,5R,6S)-6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl-β-D-glucopyranosiduronic acid
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 876.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 309.8±27.8 °C
Index of Refraction: 1.789
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 128.6±5.0 dyne/cm
Molar Volume: 247.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-023  (Modified Grain method)
    Subcooled liquid VP: 1.11E-019 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):  3101
       log Kow used: 0.68 (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 :   6.61E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.770E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -28.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0931  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6213
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5596
 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):  1.48E-017 Pa (1.11E-019 mm Hg)
  Log Koa (Koawin est  ): 29.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+011 
       Octanol/air (Koa) model:  4.35E+016 
   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 = 301.8781 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.511 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.905E+027  hours   (7.936E+025 days)
    Half-Life from Model Lake : 2.078E+028  hours   (8.657E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.27e-010       0.324        1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

Click to predict properties on the Chemicalize site


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