ChemSpider 2D Image | 3,5,7-Trihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one | C18H16O8

3,5,7-Trihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC18H16O8
  • Average mass360.315 Da
  • Monoisotopic mass360.084503 Da
  • ChemSpider ID4587197

More details:






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

3,5,7-Trihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(3,4,5-triméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
10.1016/j.bbrc.2004.06.020
146132-95-8 [RN]
3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
3,5,7-Trihydroxy-2-(3,4,5-trimethoxy-phenyl)-chromen-4-one
3,5,7-TRIHYDROXY-3,4,5-TRIMETHOXYFLAVONE
3,5,7-TRIHYDROXY-3',4',5'-TRIMETHOXYFLAVONE
More...

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

AIDS071770 [DBID]
AIDS-071770 [DBID]
ZINC01069057 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 585.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 213.9±23.6 °C
Index of Refraction: 1.659
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 35.91
ACD/KOC (pH 5.5): 429.27
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 21.28
Polar Surface Area: 115 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 243.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-014  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  440.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.573 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 :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5008
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8625
   Biowin6 (MITI Non-Linear Model):   0.6830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8300
 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):  6.47E-010 Pa (4.85E-012 mm Hg)
  Log Koa (Koawin est  ): 16.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+003 
       Octanol/air (Koa) model:  4.25E+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 = 241.4088 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
   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    :  1465
      Log Koc:  3.166 

 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 = -0.038 (BCF = 0.9155)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.82E+012  hours   (3.675E+011 days)
    Half-Life from Model Lake : 9.622E+013  hours   (4.009E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000352        0.756        1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form