ChemSpider 2D Image | kwakhurin | C21H20O6

kwakhurin

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID9478111

More details:

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

3-[4,6-Dihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)phenyl]-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-[4,6-Dihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-[4,6-Dihydroxy-3-méthoxy-2-(3-méthyl-2-butén-1-yl)phényl]-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[4,6-dihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)phenyl]-7-hydroxy- [ACD/Index Name]
kwakhurin
2'-(3,3-dimethylallyl)-7,4',6'-trihydroxy-3'-methoxyisoflavone
3-[4,6-dihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)phenyl]-7-hydroxy-4H-1-benzopyran-4-one
3-[4,6-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one
7,4',6'-Trihydroxy-3'-methoxy-2'-prenylisoflavone
Kwa
  • Miscellaneous

    • Chemical Class:

      A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 4' and 6', a methoxy group at position 3' and a prenyl group at position 2'. A cha racteristic estrogen-like isoflavonoid produced in Pueraria candollei var. mirifica (Leguminosae), which has long been used as a folk medicine for rejuvenation in Thailand. ChEBI CHEBI:193153

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 215.0±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 350.90
ACD/KOC (pH 5.5): 2277.18
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 73.19
ACD/KOC (pH 7.4): 474.99
Polar Surface Area: 96 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 274.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-011 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):  4.315
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0381 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 :   8.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -18.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2449
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1531
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 22.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  1.24E+010 
   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 = 319.7706 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.083 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    :  8.141E+004
      Log Koc:  4.911 

 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 = 1.729 (BCF = 53.56)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+017  hours   (5.464E+015 days)
    Half-Life from Model Lake :  1.43E+018  hours   (5.96E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.39e-009       0.313        1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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