ChemSpider 2D Image | 5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6,8-dimethyl-chromen-4-one | C17H14O5

5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6,8-dimethyl-chromen-4-one

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID552710

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethyl- [ACD/Index Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-6,8-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6,8-dimethyl-chromen-4-one
4',5,7-trihydroxy-6,8-dimethylisoflavone
CHEMBL512579

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 215.2±23.6 °C
Index of Refraction: 1.694
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 247.71
ACD/KOC (pH 5.5): 1784.48
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 71.75
ACD/KOC (pH 7.4): 516.87
Polar Surface Area: 87 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 207.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  20.66
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.466 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 :   6.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2010
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.2074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3344
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  8.38E+005 
   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 = 231.1070 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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    :  1.861E+004
      Log Koc:  4.270 

 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 = 1.493 (BCF = 31.12)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+013  hours   (6.752E+011 days)
    Half-Life from Model Lake : 1.768E+014  hours   (7.366E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       4.08e-007       0.78         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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