ChemSpider 2D Image | 5,7,4'-trihydroxy-3'-(3-hydroxy-3-methylbutyl)isoflavone | C20H20O6

5,7,4'-trihydroxy-3'-(3-hydroxy-3-methylbutyl)isoflavone

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID21376731

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]- [ACD/Index Name]
5,7,4'-trihydroxy-3'-(3-hydroxy-3-methylbutyl)isoflavone
5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-méthylbutyl)phényl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
  • 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 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root bark s of <ital>Brosimum utile</ital>, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblast s. ChEBI CHEBI:66099
      A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root bark s of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblast; s. ChEBI CHEBI:66099
      A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root bark s of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. ChEBI CHEBI:66099

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 225.2±25.0 °C
Index of Refraction: 1.668
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 192.76
ACD/KOC (pH 5.5): 1436.90
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 85.34
Polar Surface Area: 107 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 254.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-014  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  41.22
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.82 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 :   6.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.937E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -18.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.7897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 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):  1.02E-009 Pa (7.67E-012 mm Hg)
  Log Koa (Koawin est  ): 22.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  5.64E+009 
   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 = 237.5229 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  4738
      Log Koc:  3.676 

 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 = 1.371 (BCF = 23.49)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+017  hours   (7.173E+015 days)
    Half-Life from Model Lake : 1.878E+018  hours   (7.826E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       5.44e-009       0.765        1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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