ChemSpider 2D Image | Retusin (flavonol) | C19H18O7

Retusin (flavonol)

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID4508983

More details:

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

Retusin (flavonol) [Wiki]
1245-15-4 [RN]
2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-hydroxy-3,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
214-991-4 [EINECS]
4H-1-Benzopyran-4-one, 2- (3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy- [ACD/Index Name]
5-Hydroxy-3,3',4',7-tetramethoxyflavone
Flavone, 5-hydroxy-3,3',4',7-tetramethoxy-
More...

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

M8591903SD [DBID]
AIDS071726 [DBID]
AIDS-071726 [DBID]
NCI60_003907 [DBID]
NCI60_003908 [DBID]
NCI60_003909 [DBID]
NCI60_005562 [DBID]
NSC 408169 [DBID]
NSC 61837 [DBID]
NSC408169 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. ChEBI CHEBI:144861

    • Compound Source:

      Beta vulgaris subsp. vulgaris PlantCyc CPD-14852
      Brassica rapa FPsc PlantCyc CPD-14852
      Helianthus annuus PlantCyc CPD-14852
      Kalanchoe fedtschenkoi PlantCyc CPD-14852
      Kalanchoe laxiflora PlantCyc CPD-14852
      Linum usitatissimum PlantCyc CPD-14852
      Mimulus guttatus PlantCyc CPD-14852
      polymethylated quercetin glucoside biosynthesis I - quercetin series (Chrysosplenium) PlantCyc CPD-14852

    • Bio Activity:

      S-adenosyl-L-methionine + 3,7,4'-trimethylquercetin -> 3,7,3',4'-tetramethylquercetin + S-adenosyl-L-homocysteine + H+ PlantCyc CPD-14852
      S-adenosyl-L-methionine + 3,7,4'-trimethylquercetin + 3,7,4'-trimethylquercetin -> S-adenosyl-L-homocysteine + 3,7,3',4'-tetramethylquercetin + S-adenosyl-L-homocysteine + H+ + H+ PlantCyc CPD-14852
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 205.6±23.6 °C
Index of Refraction: 1.617
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 125.00
ACD/KOC (pH 5.5): 1040.31
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 8.11
ACD/KOC (pH 7.4): 67.50
Polar Surface Area: 83 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 261.7±5.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    Subcooled liquid VP: 7.45E-009 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):  81.65
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.54 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 :   6.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.053E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8799
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2000  (months      )
   Biowin4 (Primary Survey Model) :   3.6469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6531
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1843
 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):  9.93E-007 Pa (7.45E-009 mm Hg)
  Log Koa (Koawin est  ): 13.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  6.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.5084 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3081
      Log Koc:  3.489 

 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 = 0.633 (BCF = 4.291)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+009  hours   (7.171E+007 days)
    Half-Life from Model Lake : 1.877E+010  hours   (7.823E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000528        0.345        1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.199           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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