ChemSpider 2D Image | 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one | C18H16O9

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

  • Molecular FormulaC18H16O9
  • Average mass376.314 Da
  • Monoisotopic mass376.079437 Da
  • ChemSpider ID8514933

More details:

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

2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,5-Dihydroxy-4-méthoxyphényl)-5,7-dihydroxy-6,8-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 268.3±26.4 °C
Index of Refraction: 1.672
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.65
ACD/KOC (pH 5.5): 265.43
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 31.79
Polar Surface Area: 135 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 245.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-014  (Modified Grain method)
    Subcooled liquid VP: 4.8E-012 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):  115.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.364 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 :   1.10E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.382E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -22.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5661
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7720
   Biowin6 (MITI Non-Linear Model):   0.5167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9760
 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):  6.4E-010 Pa (4.8E-012 mm Hg)
  Log Koa (Koawin est  ): 24.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+003 
       Octanol/air (Koa) model:  3.78E+011 
   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 = 233.4638 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  8.176E+004
      Log Koc:  4.913 

 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 = -0.124 (BCF = 0.7517)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+021  hours   (4.302E+019 days)
    Half-Life from Model Lake : 1.126E+022  hours   (4.693E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.42e-012       0.774        1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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