ChemSpider 2D Image | 4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl beta-D-glucopyranoside | C20H22O8

4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl β-D-glucopyranoside

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID4479669
  • 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

4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-[(E)-2-(3,5-dihydroxyphényl)vinyl]phényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl [ACD/Index Name]
3,5,4'-Trihydroxystilene-4'-glucoside
B-D-glucopyranoside, 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl

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

AIDS337570 [DBID]
AIDS-337570 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.4±32.9 °C
Index of Refraction: 1.737
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 50.52
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 49.73
Polar Surface Area: 140 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 256.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-018  (Modified Grain method)
    Subcooled liquid VP: 2.16E-015 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):  1616
       log Kow used: 1.07 (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 :   2.86E-025  atm-m3/mole
   Group Method:   2.68E-033  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -22.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2128
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7020
   Biowin6 (MITI Non-Linear Model):   0.1353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8575
 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):  2.88E-013 Pa (2.16E-015 mm Hg)
  Log Koa (Koawin est  ): 24.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+007 
       Octanol/air (Koa) model:  2.47E+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 = 318.7158 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 326.3158 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.163 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.600 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 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    :  609.6
      Log Koc:  2.785 

 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 = -0.523 (BCF = 0.2998)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+021  hours   (1.685E+020 days)
    Half-Life from Model Lake : 4.413E+022  hours   (1.839E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.87e-009       0.588        1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr




                    

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