ChemSpider 2D Image | licocoumarone | C20H20O5

licocoumarone

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID439849

More details:






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

1,3-Benzenediol, 4-[6-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]- [ACD/Index Name]
4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-[6-Hydroxy-4-méthoxy-5-(3-méthyl-2-butén-1-yl)-1-benzofuran-2-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[6-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
4-[6-Hydroxy-4-methoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol
licocoumarone
118524-14-4 [RN]
2-(2',4'-dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran
2-(3,4-Dihydroxyphenyl)-6-hydroxy-4-methoxy-5-prenylbenzofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS166092 [DBID]
AIDS-166092 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxypheny l group at position 2. It has been isolated from <ital>Glycyrrhiza uralensis</ital>. ChEBI CHEBI:69098
      A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxypheny l group at position 2. It has been isolated from Glycyrrhiza uralensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69098

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 219.0±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 588.56
ACD/KOC (pH 5.5): 3342.69
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 544.81
ACD/KOC (pH 7.4): 3094.18
Polar Surface Area: 83 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 266.7±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.8078
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5874 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3451
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 20.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.25E+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 = 489.3556 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.737 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  2.034E+006
      Log Koc:  6.308 

 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 = 3.378 (BCF = 2387)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+014  hours   (4.708E+012 days)
    Half-Life from Model Lake : 1.233E+015  hours   (5.136E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       5.19e-007       0.288        1000       
   Water     6.55            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 2.52e+003 hr




                    

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