ChemSpider 2D Image | 3',5-dihydroxy-3,4',5',7-tetramethoxyflavone | C19H18O8

3',5-dihydroxy-3,4',5',7-tetramethoxyflavone

  • Molecular FormulaC19H18O8
  • Average mass374.341 Da
  • Monoisotopic mass374.100159 Da
  • ChemSpider ID4678028

More details:

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

14290-57-4 [RN]
3',5-dihydroxy-3,4',5',7-tetramethoxyflavone
4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy- [ACD/Index Name]
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-2-(3-hydroxy-4,5-diméthoxyphényl)-3,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-BENZOPYRAN-4-ONE,5-HYDROXY-2-(3-HYDROXY-4,5-DIMETHOXYPHENYL)-3,7-DIMETHOXY-
myricetin 3,7,3',4'-tetramethyl ether
  • Miscellaneous

    • Chemical Class:

      A tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretu; m quadrangulare. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70006
      A tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4<apostrophe/> and 5<apostrophe/> have been replaced by methoxy groups. It has been isolated from <ital>Combretu m quadrangulare</ital>. ChEBI CHEBI:70006

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 227.2±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 53.53
ACD/KOC (pH 5.5): 565.74
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 35.50
Polar Surface Area: 104 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 258.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  277.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.43 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 :   6.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9881
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6615
   Biowin6 (MITI Non-Linear Model):   0.3254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3604
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  1.1E+004 
   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 = 253.6484 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  5093
      Log Koc:  3.707 

 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 = 0.066 (BCF = 1.163)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+013  hours   (7.045E+011 days)
    Half-Life from Model Lake : 1.844E+014  hours   (7.685E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       4.99e-006       0.345        1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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