ChemSpider 2D Image | Astringin | C20H22O9

Astringin

  • Molecular FormulaC20H22O9
  • Average mass406.383 Da
  • Monoisotopic mass406.126373 Da
  • ChemSpider ID4445028

  • 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

29884-49-9 [RN]
3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl β-D-glucopyranoside
3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-5-hydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
3-[(E)-2-(3,4-Dihydroxyphenyl)vinyl]-5-hydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Astringin [Wiki]
E-3,4,5'-trihydroxy-3'-glucopyranosylstilbene
trans-astringin
β-D-Glucopyranoside de 3-[(E)-2-(3,4-dihydroxyphényl)vinyl]-5-hydroxyphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
More...

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

C10245 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 756.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.81
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.97
Polar Surface Area: 160 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 255.0±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-019  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3307
       log Kow used: 0.59 (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 :   2.98E-029  atm-m3/mole
   Group Method:   3.30E-037  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -26.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3210
   Biowin2 (Non-Linear Model)     :   0.9628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7104
   Biowin6 (MITI Non-Linear Model):   0.1247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0337
 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):  1.83E-014 Pa (1.37E-016 mm Hg)
  Log Koa (Koawin est  ): 27.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+008 
       Octanol/air (Koa) model:  7.83E+014 
   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 = 318.8558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 326.4558 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.152 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.590 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    :  1008
      Log Koc:  3.003 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.961E+025  hours   (1.65E+024 days)
    Half-Life from Model Lake : 4.321E+026  hours   (1.8E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.09e-012       0.588        1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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