ChemSpider 2D Image | 5,7-Dihydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one | C19H18O9

5,7-Dihydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

  • Molecular FormulaC19H18O9
  • Average mass390.341 Da
  • Monoisotopic mass390.095093 Da
  • ChemSpider ID9915795

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,6-dimethoxy- [ACD/Index Name]
5,7-Dihydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,6-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(5-hydroxy-2,4-diméthoxyphényl)-3,6-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7,5'-Trihydroxy-3,6,2',4'-tetramethoxyflavone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 251.7±25.0 °C
Index of Refraction: 1.663
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 15.72
ACD/KOC (pH 5.5): 234.68
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.65
Polar Surface Area: 124 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 255.4±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  89.58
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.88 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 :   6.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -18.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0963
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2421  (months      )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.3052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5366
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  6.38E+007 
   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 = 253.7884 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    :  8596
      Log Koc:  3.934 

 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 = -0.103 (BCF = 0.7884)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+017  hours   (6.915E+015 days)
    Half-Life from Model Lake :  1.81E+018  hours   (7.544E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.84e-009       0.345        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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