ChemSpider 2D Image | isoliquiritin | C21H22O9

isoliquiritin

  • Molecular FormulaC21H22O9
  • Average mass418.394 Da
  • Monoisotopic mass418.126373 Da
  • ChemSpider ID4477128

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-1-(2,4-dihydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(β-D-glucopyranosyloxy)phenyl)-, (2E)-
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(β-D-glucopyranosyloxy)phenyl]-, (2E)-
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(β-D-glucopyranosyloxy)phenyl]-, (2E)- [ACD/Index Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
5041-81-6 [RN]
7014-39-3 [RN]
isoliquiritin
β-D-Glucopyranoside de 4-[(1E)-3-(2,4-dihydroxyphényl)-3-oxo-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2Y348H1V4W [DBID]
AIDS004475 [DBID]
AIDS-004475 [DBID]
UNII:2Y348H1V4W [DBID]
UNII-2Y348H1V4W [DBID]
  • Miscellaneous

    • Chemical Class:

      A monosaccharide derivative that is <stereo>trans</stereo>-chalcone substituted by hydroxy groups at positions 2' and 4' and a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyloxy group at posit ion 4 respectively. ChEBI CHEBI:80839
      A monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at posit; ion 4 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80839
      A monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. ChEBI CHEBI:80839

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

Density: 1.5±0.1 g/cm3
Boiling Point: 743.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 263.3±26.4 °C
Index of Refraction: 1.707
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.34
ACD/KOC (pH 5.5): 82.12
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 34.05
Polar Surface Area: 157 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 273.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-019  (Modified Grain method)
    Subcooled liquid VP: 1.44E-016 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):  1292
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.394E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -22.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2063
   Biowin2 (Non-Linear Model)     :   0.8483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9379  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7364
   Biowin6 (MITI Non-Linear Model):   0.1382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4656
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-014 Pa (1.44E-016 mm Hg)
  Log Koa (Koawin est  ): 23.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+008 
       Octanol/air (Koa) model:  8.51E+010 
   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 = 282.0558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.7158 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.304 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.048 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  107.3
      Log Koc:  2.031 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+021  hours   (7.404E+019 days)
    Half-Life from Model Lake : 1.938E+022  hours   (8.077E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.91e-007       0.88         1000       
   Water     34.7            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

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