ChemSpider 2D Image | Glycyrin | C22H22O6

Glycyrin

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID421867

More details:

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

2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(2,4-Dihydroxyphényl)-5,7-diméthoxy-6-(3-méthyl-2-butén-1-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
3-(2,4-Dihydroxy-phenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one
66056-18-6 [RN]
Glycyrin
3-(2',4'-dihydroxyphenyl)-5,7-dimethoxy-2-isopentenylcoumarin
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

994BQ9M3AV [DBID]
AIDS095928 [DBID]
AIDS-095928 [DBID]
UNII:994BQ9M3AV [DBID]
UNII-994BQ9M3AV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from ; Glyc yrrhiza uralensis, it exhibits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69086
      A member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from <ital> Glycyrrhiza uralensis</ital>, it exhibits antibacterial activity. ChEBI CHEBI:69086
      A member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyr rhiza uralensis, it exhibits antibacterial activity. ChEBI CHEBI:69086

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 216.2±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: 5.75
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3490.96
ACD/KOC (pH 5.5): 11955.57
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3355.21
ACD/KOC (pH 7.4): 11490.69
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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1.119
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2898
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.1240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5566
 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):  1.61E-009 Pa (1.21E-011 mm Hg)
  Log Koa (Koawin est  ): 19.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+003 
       Octanol/air (Koa) model:  9.66E+006 
   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 =    68.199997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.197 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    :  1.338E+005
      Log Koc:  5.127 

 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 = 3.020 (BCF = 1047)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.726E+013  hours   (1.136E+012 days)
    Half-Life from Model Lake : 2.974E+014  hours   (1.239E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       3.12e-005       0.268        1000       
   Water     8.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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