2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronic acid

Molecular FormulaC₂₂H₂₀O₁₃
Average mass492.386 Da
Monoisotopic mass492.090393 Da
ChemSpider ID139218

- 5 of 5 defined stereocentres

More details:

Names and Synonyms

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl Î²-D-glucopyranosiduronic acid

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranuronosyloxy)-5-hydroxy-6-methoxy- [ACD/Index Name]

82657-12-3 [RN]

Acide β-D-glucopyranosiduronique de 2-(3,4-dihydroxyphényl)-5-hydroxy-6-méthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

(2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6-METHOXY-4-OXO-CHROMEN-7-YL]OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID

6-Methoxyluteolin 7-glucuronide

β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.8±0.1 g/cm³
Boiling Point:	895.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	136.4±3.0 kJ/mol
Flash Point:	312.1±27.8 °C
Index of Refraction:	1.735
Molar Refractivity:	112.1±0.3 cm³
#H bond acceptors:	13
#H bond donors:	7
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	2

ACD/LogP:	-0.90
ACD/LogD (pH 5.5):	-3.66
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-5.26
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	213 Å²
Polarizability:	44.4±0.5 10^-24cm³
Surface Tension:	104.4±3.0 dyne/cm
Molar Volume:	279.3±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-024  (Modified Grain method)
    Subcooled liquid VP: 1.49E-020 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):  1.065e+004
       log Kow used: -0.17 (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 :   7.01E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -31.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4646
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9192  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9111
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2107
 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):  1.99E-018 Pa (1.49E-020 mm Hg)
  Log Koa (Koawin est  ): 31.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+012 
       Octanol/air (Koa) model:  5.79E+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 = 283.0727 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.205 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.853E+030  hours   (7.722E+028 days)
    Half-Life from Model Lake : 2.022E+031  hours   (8.424E+029 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       2.84e-012       0.674        1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronic acid

More details:

Search ChemSpider:

Search Google: