ChemSpider 2D Image | MFCD02683047 | C18H16O6

MFCD02683047

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID600227

More details:






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

3-Hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-(3,4,5-triméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-Hydroxy-3',4',5'-trimethoxyflavone
4H-1-Benzopyran-4-one, 3-hydroxy-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
MFCD02683047
3',4',5'-trimethoxyflavonol
3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
67858-30-4 [RN]
https://mcule.com/MCULE-6339354365

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

ZINC00057874 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 174.1±22.2 °C
Index of Refraction: 1.614
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.82
ACD/KOC (pH 5.5): 423.45
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.03
ACD/KOC (pH 7.4): 400.35
Polar Surface Area: 74 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 246.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-012  (Modified Grain method)
    Subcooled liquid VP: 6.69E-010 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):  125.9
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2844
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8457
   Biowin6 (MITI Non-Linear Model):   0.7221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4777
 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):  8.92E-008 Pa (6.69E-010 mm Hg)
  Log Koa (Koawin est  ): 11.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  0.0875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1288 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.2
      Log Koc:  2.738 

 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 = 0.103 (BCF = 1.267)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+008  hours   (4.779E+006 days)
    Half-Life from Model Lake : 1.251E+009  hours   (5.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0314          0.757        1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 963 hr




                    

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