ChemSpider 2D Image | gancaonin I | C21H22O5

gancaonin I

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID421861

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

1,3-Benzenediol, 4-[4,6-dimethoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]- [ACD/Index Name]
126716-36-7 [RN]
4-(4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl)-benzene-1,3-diol
4-[4,6-Dimethoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-[4,6-Diméthoxy-5-(3-méthyl-2-butén-1-yl)-1-benzofuran-2-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[4,6-Dimethoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
4-[4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol
gancaonin I
2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS095916 [DBID]
AIDS-095916 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from <ital>Glycyrrhiza uralensis</ital>. ChEBI CHEBI:69099
      A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69099, CHEBI:69099

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 276.9±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 939.03
ACD/KOC (pH 5.5): 4670.18
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 877.78
ACD/KOC (pH 7.4): 4365.58
Polar Surface Area: 72 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 292.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.2206
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1289
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3628
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  8.02E+005 
   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 = 490.0452 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.715 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    :  8.938E+005
      Log Koc:  5.951 

 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 = 3.810 (BCF = 6455)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+011  hours   (8.458E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.227E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000103        0.288        1000       
   Water     3.78            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  45.3            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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