ChemSpider 2D Image | Luteolin-7-glucuronide | C21H18O12

Luteolin-7-glucuronide

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID4589759

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
29741-10-4 [RN]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(D-glucopyranuronosyloxy)-5-hydroxy- [ACD/Index Name]
Acide D-glucopyranosiduronique de 2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Luteolin-7-glucuronide
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
38934-14-4 [RN]
52088-97-8 [RN]
73285-56-0 [RN]
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 892.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 135.9±3.0 kJ/mol
    Flash Point: 315.2±27.8 °C
    Index of Refraction: 1.764
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): -3.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 203 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 114.0±3.0 dyne/cm
    Molar Volume: 255.3±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-023  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  4245
       log Kow used: 0.52 (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 :   1.19E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -30.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3470
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0437  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8130
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0168
 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):  1.36E-017 Pa (1.02E-019 mm Hg)
  Log Koa (Koawin est  ): 30.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+011 
       Octanol/air (Koa) model:  1.67E+018 
   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 = 282.2431 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.285 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    :  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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+029  hours   (4.408E+027 days)
    Half-Life from Model Lake : 1.154E+030  hours   (4.809E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       6.44e-012       0.675        1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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