ChemSpider 2D Image | 5,6,7,8,3'-pentamethoxy-4',5'-methylenedioxyflavone | C21H20O9

5,6,7,8,3'-pentamethoxy-4',5'-methylenedioxyflavone

  • Molecular FormulaC21H20O9
  • Average mass416.378 Da
  • Monoisotopic mass416.110718 Da
  • ChemSpider ID293379

More details:






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

4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)- [ACD/Index Name]
5,6,7,8,3'-pentamethoxy-4',5'-methylenedioxyflavone
5,6,7,8-Tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one
5,6,7,8-Tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,6,7,8-Tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one [ACD/IUPAC Name]
5,6,7,8-Tétraméthoxy-2-(7-méthoxy-1,3-benzodioxol-5-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
73340-44-0 [RN]
FLAVONE, 3',4'-METHYLENEDIOXY-5,5',6,7,8-PENTAMETHOXY-
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
EUPALESTIN

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

NSC321478 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 269.1±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.53
ACD/KOC (pH 5.5): 302.73
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.53
ACD/KOC (pH 7.4): 302.73
Polar Surface Area: 91 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 310.5±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.98E-009 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):  296.7
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.98 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 :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1736
   Biowin2 (Non-Linear Model)     :   0.0829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9399  (months      )
   Biowin4 (Primary Survey Model) :   3.5812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.1245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1759
 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):  1.2E-006 Pa (8.98E-009 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 478.1548 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.106 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.300000 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.957 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.52
      Log Koc:  1.866 

 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 = -0.718 (BCF = 0.1915)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.983E+010  hours   (3.743E+009 days)
    Half-Life from Model Lake : 9.799E+011  hours   (4.083E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.01e-005       0.454        1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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