ChemSpider 2D Image | 3,5-Dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl beta-D-glucopyranoside | C22H26O11

3,5-Dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl β-D-glucopyranoside

  • Molecular FormulaC22H26O11
  • Average mass466.435 Da
  • Monoisotopic mass466.147522 Da
  • ChemSpider ID146968

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,5-Dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenyl-β-D-glucopyranoside
1-Propanone, 1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
3,5-Dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl β-D-glucopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 3,5-dihydroxy-4-[3-(3-hydroxy-4-méthoxyphényl)propanoyl]phényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenyl
1-PROPANONE, 1-[4-(B-D-GLUCOPYRANOSYLOXY)-2,6-DIHYDROXYPHENYL]-3-(3-HYDROXY-4-METHOXYPHENYL)-
21940-36-3 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 798.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 276.9±26.4 °C
Index of Refraction: 1.668
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 54.95
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.28
Polar Surface Area: 186 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 304.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-021  (Modified Grain method)
    Subcooled liquid VP: 1.79E-018 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):  332
       log Kow used: 1.32 (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 :   2.37E-026  atm-m3/mole
   Group Method:   1.77E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -24.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4858
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7552  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8182
   Biowin6 (MITI Non-Linear Model):   0.2011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8869
 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):  2.39E-016 Pa (1.79E-018 mm Hg)
  Log Koa (Koawin est  ): 25.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+010 
       Octanol/air (Koa) model:  5.3E+012 
   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 = 267.7896 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.758 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    :  128.9
      Log Koc:  2.110 

 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 = -1.173 (BCF = 0.06715)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.335E+022  hours   (2.223E+021 days)
    Half-Life from Model Lake :  5.82E+023  hours   (2.425E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.11e-007       0.959        1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr

Click to predict properties on the Chemicalize site


Advertisement