ChemSpider 2D Image | MFCD03412381 | C18H16O5

MFCD03412381

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID600202

More details:






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

2-(2,4-Dimethoxyphenyl)-2,3-dihydro-6-methoxy-4H-1-benzopyran-4-one
2-(2,4-Dimethoxyphenyl)-6-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-6-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,4-Diméthoxyphényl)-6-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2,4-dimethoxyphenyl)-6-methoxy- [ACD/Index Name]
6, 2', 4'-TRIMETHOXYFLAVONE
720675-90-1 [RN]
MFCD03412381
TMF
trimethoxyflavone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057848 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Aryl hydrocarbon receptor antagonist Tocris Bioscience 3859
      Aryl hydrocarbon receptor antagonist (EC50 = 0.9 ?M). Exhibits no short term agonist activity and no species or promoter dependence. Tocris Bioscience 3859
      Aryl hydrocarbon receptor antagonist (EC50 = 0.9 muM). Exhibits no short term agonist activity and no species or promoter dependence. Tocris Bioscience 3859
      Aryl Hydrocarbon Receptors Tocris Bioscience 3859
      Nuclear Receptors Tocris Bioscience 3859

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 220.3±28.8 °C
Index of Refraction: 1.585
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.06
ACD/KOC (pH 5.5): 1202.69
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.06
ACD/KOC (pH 7.4): 1202.69
Polar Surface Area: 54 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 251.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 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):  6.512
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48323 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1333
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7384
   Biowin6 (MITI Non-Linear Model):   0.6085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2714
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  4.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.348 (BCF = 22.29)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+008  hours   (5.764E+006 days)
    Half-Life from Model Lake : 1.509E+009  hours   (6.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       9.4e-005        0.776        1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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