ChemSpider 2D Image | 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone | C17H14O8

3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone

  • Molecular FormulaC17H14O8
  • Average mass346.288 Da
  • Monoisotopic mass346.068878 Da
  • ChemSpider ID131209

More details:

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

2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-5,6-dihydroxy-3,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone
3',4',5,6-tetrahydroxy-3,7-dimethoxy-flavone
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy- [ACD/Index Name]
5,6,3',4'-Tetrahydroxy-3,7-dimethoxyflavone
3,7-dimethylquercetagetin
59171-23-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485677/
More...

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

C04581 [DBID]
CHEBI:27767 [DBID]
  • Miscellaneous

    • Chemical Class:

      A dimethoxyflavone that is the 3,7-di-<element>O</element>-methyl derivative of quercetagetin. ChEBI CHEBI:27767
      A dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27767, CHEBI:27767

    • Compound Source:

      Linum usitatissimum PlantCyc CPD-10527
      polymethylated quercetin glucoside biosynthesis II - quercetagetin series (Chrysosplenium) PlantCyc CPD-10527

    • Bio Activity:

      2-oxoglutarate + 3,7-dimethylquercetin + 3,7-dimethylquercetin + 2-oxoglutarate + oxygen + oxygen -> CO2 + succinate + 3,7-dimethylquercetagetin + 3,7-dimethylquercetagetin + succinate + CO2 PlantCyc CPD-10527
      S-adenosyl-L-methionine + 3,7-dimethylquercetagetin -> 3,7,3'-trimethylquercetagetin + S-adenosyl-L-homocysteine + H+ PlantCyc CPD-10527
      S-adenosyl-L-methionine + 3,7-dimethylquercetagetin + 3,7-dimethylquercetagetin -> S-adenosyl-L-homocysteine + 3,7,4'-trimethylquercetagetin + S-adenosyl-L-homocysteine + H+ + H+ PlantCyc CPD-10527
      S-adenosyl-L-methionine + 3,7-dimethylquercetagetin + 3,7-dimethylquercetagetin -> S-adenosyl-L-homocysteine + S-adenosyl-L-homocysteine + 3,6,7-trimethylquercetagetin + H+ + H+ PlantCyc CPD-10527

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

Density: 1.7±0.1 g/cm3
Boiling Point: 684.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 255.7±25.0 °C
Index of Refraction: 1.732
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 11.78
ACD/KOC (pH 5.5): 186.60
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.79
Polar Surface Area: 126 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 95.1±5.0 dyne/cm
Molar Volume: 208.8±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 2.62E-011 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):  1351
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1394.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -20.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9692
   Biowin2 (Non-Linear Model)     :   0.9121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.1643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3250
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.49E-009 Pa (2.62E-011 mm Hg)
  Log Koa (Koawin est  ): 21.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  859 
       Octanol/air (Koa) model:  8.75E+008 
   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 = 252.2692 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   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    :  1393
      Log Koc:  3.144 

 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 = -0.400 (BCF = 0.3977)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.263E+018  hours   (2.193E+017 days)
    Half-Life from Model Lake : 5.742E+019  hours   (2.392E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.26e-010       0.346        1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement