ChemSpider 2D Image | Licoricone | C22H22O6

Licoricone

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID4477428

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-buten-1-yl)phenyl]- [ACD/Index Name]
51847-92-8 [RN]
7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-[6-hydroxy-2,4-diméthoxy-3-(3-méthyl-2-butén-1-yl)phényl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methyl-but-2-enyl)-phenyl]-1-benzopyran-4-one
Licoricone
2',7-Dihydroxy-4',6'-dimethoxy-3'-prenylisoflavone
7-hydroxy-3-(6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl)-4H-chromen-4-one
7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T8X3270QWW [DBID]
AIDS095918 [DBID]
AIDS-095918 [DBID]
UNII:T8X3270QWW [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from <ital>G lycyrrhiza uralensis</ital>. ChEBI CHEBI:69094
      A hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from G; lycy rrhiza uralensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69094
      A hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from Glycyrr hiza uralensis. ChEBI CHEBI:69094

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 858.16
ACD/KOC (pH 5.5): 4319.80
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 173.46
ACD/KOC (pH 7.4): 873.15
Polar Surface Area: 85 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 299.9±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.71
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5927 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 :   4.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -15.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2543
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.5160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1708
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 20.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  1.42E+008 
   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 = 320.4602 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.031 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    :  1.573E+005
      Log Koc:  5.197 

 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 = 2.358 (BCF = 228.1)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.351E+014  hours   (9.796E+012 days)
    Half-Life from Model Lake : 2.565E+015  hours   (1.069E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       4.72e-007       0.313        1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

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