ChemSpider 2D Image | 3',5-Dihydroxy-4',5',6,7-tetramethoxyflavone | C19H18O8

3',5-Dihydroxy-4',5',6,7-tetramethoxyflavone

  • Molecular FormulaC19H18O8
  • Average mass374.341 Da
  • Monoisotopic mass374.100159 Da
  • ChemSpider ID159412

More details:

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

111537-41-8 [RN]
3',5-Dihydroxy-4',5',6,7-tetramethoxyflavone
4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
5,3'-Dihydroxy-6,7,4',5'-tetramethoxyflavone
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-2-(3-hydroxy-4,5-diméthoxyphényl)-6,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
[111537-41-8] [RN]
4H-1-Benzopyran-4-one,5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-
5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
More...

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

AIDS195705 [DBID]
AIDS-195705 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 222.1±25.0 °C
Index of Refraction: 1.613
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.33
ACD/KOC (pH 5.5): 346.57
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 29.07
Polar Surface Area: 104 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 272.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  70.52
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.768 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 :   6.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4673
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   3.7504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8533
   Biowin6 (MITI Non-Linear Model):   0.6477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8176
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  1.25E+005 
   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 = 234.0134 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   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    :  9.36E+004
      Log Koc:  4.971 

 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 = 0.079 (BCF = 1.2)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+014  hours   (7.828E+012 days)
    Half-Life from Model Lake : 2.049E+015  hours   (8.539E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.79e-007       0.773        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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