ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one | C17H14O8

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one

  • Molecular FormulaC17H14O8
  • Average mass346.288 Da
  • Monoisotopic mass346.068878 Da
  • ChemSpider ID4479492

More details:






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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-6,8-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy- [ACD/Index Name]
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
5,7,3',4'-Tetrahydroxy-6,8-dimethoxy flavone
hmdb

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

Density: 1.6±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 263.5±26.4 °C
Index of Refraction: 1.697
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.12
ACD/KOC (pH 5.5): 190.85
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 23.41
Polar Surface Area: 126 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 221.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-011 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):  472.5
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.069 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 :   1.87E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -21.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4485
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6739
   Biowin6 (MITI Non-Linear Model):   0.4284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7822
 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):  3.27E-009 Pa (2.45E-011 mm Hg)
  Log Koa (Koawin est  ): 23.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  918 
       Octanol/air (Koa) model:  3.29E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6342 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  2.559E+004
      Log Koc:  4.408 

 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 = 0.011 (BCF = 1.025)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.826E+019  hours   (2.428E+018 days)
    Half-Life from Model Lake : 6.356E+020  hours   (2.648E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.01e-011       0.776        1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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