ChemSpider 2D Image | 3',4',5,5',7-Pentamethoxyflavone | C20H20O7

3',4',5,5',7-Pentamethoxyflavone

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID431803

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

3',4',5,5',7-Pentamethoxyflavone
4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
5,7,3',4',5'-pentamethoxyflavone
5,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-2-(3,4,5-triméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
53350-26-8 [RN]
[53350-26-8] [RN]
3', 4', 5', 5, 7-Pentamethoxyflavone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS122783 [DBID]
AIDS-122783 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 243.5±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: 3.06
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.67
    ACD/KOC (pH 5.5): 910.85
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.67
    ACD/KOC (pH 7.4): 910.85
    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) =  3.18

 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):  8.701
       log Kow used: 3.18 (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]:  7.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.150
      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  ): 15.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  347 
   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    :  1.072E+005
      Log Koc:  5.030 

 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 = 0.909 (BCF = 8.115)
       log Kow used: 3.18 (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:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.7e-006        0.772        1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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