ChemSpider 2D Image | 3,5-Dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside | C21H22O10

3,5-Dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside

  • Molecular FormulaC21H22O10
  • Average mass434.393 Da
  • Monoisotopic mass434.121307 Da
  • ChemSpider ID5014411

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propen-1-one, 1-[2-(hexopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
3,5-Dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside de 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]
chalcone 2'-O-glucoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 771.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 272.3±26.4 °C
Index of Refraction: 1.728
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 40.57
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.86
Polar Surface Area: 177 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 84.8±3.0 dyne/cm
Molar Volume: 272.2±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-021  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  2637
       log Kow used: 0.50 (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
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -26.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3145
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7448
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6418
 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):  1.19E-015 Pa (8.95E-018 mm Hg)
  Log Koa (Koawin est  ): 27.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+009 
       Octanol/air (Koa) model:  2.71E+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 = 282.1958 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.8558 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.290 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.035 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 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    :  177.4
      Log Koc:  2.249 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+025  hours   (7.253E+023 days)
    Half-Life from Model Lake : 1.899E+026  hours   (7.913E+024 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       3.65e-010       0.879        1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 590 hr

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