ChemSpider 2D Image | (2R)-7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl beta-D-glucopyranoside | C21H22O10

(2R)-7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl β-D-glucopyranoside

  • Molecular FormulaC21H22O10
  • Average mass434.393 Da
  • Monoisotopic mass434.121307 Da
  • ChemSpider ID2340793

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2R)-7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2R)- [ACD/Index Name]
β-D-Glucopyranoside de (2R)-7-hydroxy-2-(4-hydroxyphényl)-4-oxo-3,4-dihydro-2H-chromén-5-yle [French] [ACD/IUPAC Name]
19253-00-0 [RN]
4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-
529-41-9 [RN]
Helichrysin A
Naringenin 5-O-β-D-glucopyranoside
Naringenin 5-O-β-D-glucopyranoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 824.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 292.4±27.8 °C
Index of Refraction: 1.691
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.51
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.19
Polar Surface Area: 166 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 86.0±3.0 dyne/cm
Molar Volume: 271.9±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-020  (Modified Grain method)
    Subcooled liquid VP: 2.08E-017 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):  1e+004
       log Kow used: -0.17 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -26.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3306
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8734
   Biowin6 (MITI Non-Linear Model):   0.3435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7992
 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):  2.77E-015 Pa (2.08E-017 mm Hg)
  Log Koa (Koawin est  ): 26.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+009 
       Octanol/air (Koa) model:  8.51E+013 
   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 = 309.3300 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.896 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  44.09
      Log Koc:  1.644 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+025  hours   (1.066E+024 days)
    Half-Life from Model Lake : 2.791E+026  hours   (1.163E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05e-010       0.83         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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