ChemSpider 2D Image | 5,6,2',3',6'-pentamethoxyflavone | C20H20O7

5,6,2',3',6'-pentamethoxyflavone

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID10193254

More details:

Featured data source
Natural Product Updates

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

4H-1-Benzopyran-4-one, 5,6-dimethoxy-2-(2,3,6-trimethoxyphenyl)- [ACD/Index Name]
5,6,2',3',6'-pentamethoxyflavone
5,6-Dimethoxy-2-(2,3,6-trimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,6-Dimethoxy-2-(2,3,6-trimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,6-Diméthoxy-2-(2,3,6-triméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 247.8±30.2 °C
Index of Refraction: 1.566
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.99
ACD/KOC (pH 5.5): 644.35
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.99
ACD/KOC (pH 7.4): 644.35
Polar Surface Area: 72 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 299.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  15.75
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3686
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.7510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9346
   Biowin6 (MITI Non-Linear Model):   0.7598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6592
 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):  1.3E-005 Pa (9.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.5630 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+005
      Log Koc:  5.048 

 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 = 0.677 (BCF = 4.751)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.312E+010  hours   (1.797E+009 days)
    Half-Life from Model Lake : 4.704E+011  hours   (1.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.78e-006       0.772        1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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