ChemSpider 2D Image | 6-Hydroxy-4',5,7-trimethoxyflavone | C18H16O6

6-Hydroxy-4',5,7-trimethoxyflavone

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID213143

More details:

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

4H-1-Benzopyran-4-one, 6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)- [ACD/Index Name]
6938-19-8 [RN]
6-Hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
6-Hydroxy-4',5,7-trimethoxyflavone
6-Hydroxy-5,7,4'-Trimethoxyflavone
6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
6-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-Hydroxy-5,7-diméthoxy-2-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7,4'-scutellarein trimethylether
More...

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

0EV533MB5M [DBID]
AIDS124822 [DBID]
AIDS-124822 [DBID]
C14985 [DBID]
NCI60_004328 [DBID]
NSC 53907 [DBID]
NSC53907 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 205.3±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.64
ACD/KOC (pH 5.5): 755.21
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.91
ACD/KOC (pH 7.4): 737.40
Polar Surface Area: 74 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 249.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-008 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):  36.83
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.44 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 :   7.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -13.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2415
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7468
   Biowin6 (MITI Non-Linear Model):   0.5860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4476
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  4.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0438 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.772E+004
      Log Koc:  4.249 

 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 = 0.584 (BCF = 3.838)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+012  hours   (5.682E+010 days)
    Half-Life from Model Lake : 1.488E+013  hours   (6.198E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.37e-007       0.775        1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement