ChemSpider 2D Image | 3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one | C19H18O8

3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one

  • Molecular FormulaC19H18O8
  • Average mass374.341 Da
  • Monoisotopic mass374.100159 Da
  • ChemSpider ID242413

More details:

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

3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-(3-hydroxy-4-méthoxyphényl)-5,6,7-triméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy- [ACD/Index Name]
19587-69-0 [RN]
19701-67-8 [RN]
3-Hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-5,6,7-trimethoxy-chromen-4-one
EUPATORETIN
Flavonoid L

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

NSC122414 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 214.8±23.6 °C
Index of Refraction: 1.620
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.25
ACD/KOC (pH 5.5): 299.55
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 16.43
ACD/KOC (pH 7.4): 242.97
Polar Surface Area: 104 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 268.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  240.7
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7471 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 :   5.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5102
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8402  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9522
   Biowin6 (MITI Non-Linear Model):   0.7714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8477
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  3.18E+003 
   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 = 242.0984 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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    :  2890
      Log Koc:  3.461 

 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 = -0.402 (BCF = 0.3965)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+013  hours   (8.281E+011 days)
    Half-Life from Model Lake : 2.168E+014  hours   (9.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.29e-005       0.755        1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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