ChemSpider 2D Image | glycyrrhizol B | C21H18O5

glycyrrhizol B

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID9784726

More details:

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

12-Methoxy-3,3-dimethyl-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol [German] [ACD/IUPAC Name]
12-Methoxy-3,3-dimethyl-3H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol [ACD/IUPAC Name]
12-Méthoxy-3,3-diméthyl-3H,7H-chroméno[6',5':4,5]furo[3,2-c]chromén-10-ol [French] [ACD/IUPAC Name]
3H,7H-Pyrano[2',3':6,7]benzofuro[3,2-c][1]benzopyran-10-ol, 12-methoxy-3,3-dimethyl- [ACD/Index Name]
877373-01-8 [RN]
glycyrrhizol B
12-methoxy-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']dichromen-10-ol
7-hydroxy-5-methoxy-2'',2''-dimethyl-2H-pyrano[3',4',5'',6'']-pterocarpene
  • Miscellaneous

    • Chemical Class:

      An organic heteropentacyclic compound that is 2<element>H</element>-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl gr oups at position 2''. Isolated from the roots of <ital>Glycyrrhiza uralensis</ital>, it exhibits antibacterial activity. ChEBI CHEBI:65977
      An organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl gr; oups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65977

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1991.41
ACD/KOC (pH 5.5): 7998.49
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1842.65
ACD/KOC (pH 7.4): 7401.03
Polar Surface Area: 61 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 266.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.66E-009 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):  0.03055
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11696 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.500E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9084
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.0943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3418
 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):  6.21E-007 Pa (4.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83 
       Octanol/air (Koa) model:  1.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 464.0190 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.597 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.232E+005
      Log Koc:  5.965 

 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 = 3.605 (BCF = 4029)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.306E+009  hours   (3.044E+008 days)
    Half-Life from Model Lake :  7.97E+010  hours   (3.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00012         0.531        1000       
   Water     3.71            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  37.6            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement