ChemSpider 2D Image | sideroxylin | C18H16O5

sideroxylin

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID2340942

More details:

Featured data source
Natural Product Updates

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3122-87-0 [RN]
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphényl)-7-méthoxy-6,8-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
sideroxylin
[3122-87-0] [RN]
4',5-dihydroxy-7-methoxy-6,8-dimethylflavone
MFCD20260427
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  • Miscellaneous

    • Chemical Class:

      A monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from <ital>Hydrast is canadensis</ital> and <ital>Eucalyptus</ital> species. ChEBI CHEBI:69916
      A monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrast; is c anadensis and Eucalyptus species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69916
      A monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis can adensis and Eucalyptus species. ChEBI CHEBI:69916

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 210.3±23.6 °C
Index of Refraction: 1.644
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.04
ACD/KOC (pH 5.5): 1846.98
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 76.63
ACD/KOC (pH 7.4): 544.30
Polar Surface Area: 76 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 232.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  5.672
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.896 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 :   3.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2105
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5420
   Biowin6 (MITI Non-Linear Model):   0.2907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3167
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  5.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.7966 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8011
      Log Koc:  3.904 

 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 = 1.925 (BCF = 84.17)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+010  hours   (1.214E+009 days)
    Half-Life from Model Lake :  3.18E+011  hours   (1.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000101        0.778        1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.52            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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