ChemSpider 2D Image | 3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl beta-D-glucopyranoside | C22H26O10

3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl β-D-glucopyranoside

  • Molecular FormulaC22H26O10
  • Average mass450.436 Da
  • Monoisotopic mass450.152588 Da
  • ChemSpider ID9365239
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-Propanone, 1-(2-(β-D-glucopyranosyloxy)-6-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-
1-Propanone, 1-[2-(β-D-glucopyranosyloxy)-6-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 3-hydroxy-2-[3-(4-hydroxyphényl)propanoyl]-5-méthoxyphényle [French] [ACD/IUPAC Name]
11075-15-3 [RN]
1-PROPANONE, 1-[2-(B-D-GLUCOPYRANOSYLOXY)-6-HYDROXY-4-METHOXYPHENYL]-3-(4-HYDROXYPHENYL)-
asebotin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 779.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 271.0±26.4 °C
Index of Refraction: 1.649
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 67.44
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.00
Polar Surface Area: 166 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 306.1±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-020  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  454.2
       log Kow used: 1.28 (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 :   1.81E-025  atm-m3/mole
   Group Method:   1.44E-035  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -23.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3776
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8098
   Biowin6 (MITI Non-Linear Model):   0.2166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7108
 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):  3.88E-015 Pa (2.91E-017 mm Hg)
  Log Koa (Koawin est  ): 24.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+008 
       Octanol/air (Koa) model:  6.32E+011 
   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 = 267.6496 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.773 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    :  77.95
      Log Koc:  1.892 

 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 = -1.204 (BCF = 0.06246)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+021  hours   (2.861E+020 days)
    Half-Life from Model Lake : 7.489E+022  hours   (3.121E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.46e-007       0.959        1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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