ChemSpider 2D Image | 3,5-Dihydroxy-7,8-dimethoxyflavone | C17H14O6

3,5-Dihydroxy-7,8-dimethoxyflavone

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID4590716

More details:

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

22399-73-1 [RN]
3,5-Dihydroxy-7,8-dimethoxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-7,8-dimethoxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
3,5-Dihydroxy-7,8-diméthoxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3,5-Dihydroxy-7,8-dimethoxyflavone
4H-1-Benzopyran-4-one, 3,5-dihydroxy-7,8-dimethoxy-2-phenyl- [ACD/Index Name]
3,5-Dihydroxy-7,8-dimethoxy-2-phenyl-4H-1-benzopyran-4-one
3,5-dihydroxy-7,8-dimethoxy-2-phenylchromen-4-one
3,5-Dihydroxy-7,8-dimethoxy-2-phenyl-chromen-4-one
4H-1-BENZOPYRAN-4-ONE,3,5-DIHYDROXY-7,8-DIMETHOXY-2-PHENYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 209.0±23.6 °C
Index of Refraction: 1.656
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.45
ACD/KOC (pH 5.5): 867.67
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 16.41
ACD/KOC (pH 7.4): 155.66
Polar Surface Area: 85 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 220.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  379.1
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.687E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4031
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7560
   Biowin6 (MITI Non-Linear Model):   0.6239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6782
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 11.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  0.0656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.4392 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  289.1
      Log Koc:  2.461 

 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 = 0.269 (BCF = 1.858)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+007  hours   (2.11E+006 days)
    Half-Life from Model Lake : 5.524E+008  hours   (2.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0354          0.758        1000       
   Water     24.1            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 957 hr

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