ChemSpider 2D Image | GLYCYRRHIZOL A | C26H28O5

GLYCYRRHIZOL A

  • Molecular FormulaC26H28O5
  • Average mass420.497 Da
  • Monoisotopic mass420.193665 Da
  • ChemSpider ID9721048

More details:

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1-Methoxy-2,8-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-3,9-diol [German] [ACD/IUPAC Name]
1-Methoxy-2,8-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol [ACD/IUPAC Name]
1-Méthoxy-2,8-bis(3-méthyl-2-butén-1-yl)-6H-[1]benzofuro[3,2-c]chromène-3,9-diol [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 1-methoxy-2,8-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
877373-00-7 [RN]
GLYCYRRHIZOL A
1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
7,4'-dihydroxy-5-methoxy-6,5'-di(3,3-dimethylallyl)-pterocarpene
Glycyrrhizol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522282/
  • Miscellaneous

    • Chemical Class:

      A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of <ital>Glycyrrhiza uralensis</ital>, it exhibits antibacterial activity. ChEBI CHEBI:65976
      A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65976, CHEBI:65976

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 274.6±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37410.15
ACD/KOC (pH 5.5): 65295.86
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36397.25
ACD/KOC (pH 7.4): 63527.93
Polar Surface Area: 72 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 346.4±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) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  7.332e-005
       log Kow used: 8.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.905E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1521
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1480
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2715
 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):  4.19E-010 Pa (3.14E-012 mm Hg)
  Log Koa (Koawin est  ): 20.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+003 
       Octanol/air (Koa) model:  1.2E+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 = 583.0190 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.209 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.599E+007
      Log Koc:  7.204 

 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 = 3.229 (BCF = 1696)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+011  hours   (7.056E+009 days)
    Half-Life from Model Lake : 1.847E+012  hours   (7.697E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0015          0.185        1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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