ChemSpider 2D Image | 5,2',6'-trihydroxy-7-methoxyflavone | C16H12O6

5,2',6'-trihydroxy-7-methoxyflavone

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID9121727

More details:

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

2-(2,6-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,6-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,6-Dihydroxyphényl)-5-hydroxy-7-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy- [ACD/Index Name]
5,2',6'-trihydroxy-7-methoxyflavone
393825-50-8 [RN]
flavone, 7-methoxy-2',5,6'-trihydroxy-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 220.9±23.6 °C
Index of Refraction: 1.697
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.44
ACD/KOC (pH 5.5): 445.66
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 37.03
Polar Surface Area: 96 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 198.6±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  147.7
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.42 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 :   3.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -15.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2227
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5674
   Biowin6 (MITI Non-Linear Model):   0.3659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4121
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 18.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  1.69E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6646 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4747
      Log Koc:  3.676 

 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 = 0.713 (BCF = 5.159)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+014  hours   (1.395E+013 days)
    Half-Life from Model Lake : 3.653E+015  hours   (1.522E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.17e-008       0.779        1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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