ChemSpider 2D Image | Wighteone | C20H18O5

Wighteone

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID4445125

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4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
51225-30-0 [RN]
Wighteone [Wiki]
[51225-30-0]
3-(4-Hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

48ZS74CB9A [DBID]
AIDS071696 [DBID]
AIDS-071696 [DBID]
C10542 [DBID]
UNII:48ZS74CB9A [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from <ital>Ficus mucuso< /ital>. ChEBI CHEBI:10038

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 212.8±23.6 °C
Index of Refraction: 1.667
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1412.02
ACD/KOC (pH 5.5): 6183.93
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 321.74
ACD/KOC (pH 7.4): 1409.07
Polar Surface Area: 87 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 250.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  1.008
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9782 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 :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1273
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0408
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  5.22E+006 
   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 = 318.9410 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.146 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 Min
   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    :  1.12E+005
      Log Koc:  5.049 

 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 = 2.462 (BCF = 289.7)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+012  hours   (2.466E+011 days)
    Half-Life from Model Lake : 6.455E+013  hours   (2.69E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       1.08e-005       0.314        1000       
   Water     7.1             900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  24.9            8.1e+003     0          
     Persistence Time: 2.41e+003 hr




                    

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