PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl 6-deoxyhexopyranoside | C21H24O9

3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl 6-deoxyhexopyranoside

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID2752259

More details:






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

1-Propanone, 1-[2-[(6-deoxyhexopyranosyl)oxy]-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl 6-deoxyhexopyranoside [ACD/IUPAC Name]
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl-6-desoxyhexopyranosid [German] [ACD/IUPAC Name]
6-Désoxyhexopyranoside de 3,5-dihydroxy-2-[3-(4-hydroxyphényl)propanoyl]phényle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 716.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 252.4±26.4 °C
Index of Refraction: 1.669
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.31
ACD/KOC (pH 5.5): 231.40
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 58.59
Polar Surface Area: 157 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 282.0±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-019  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  962.9
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.431e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-027  atm-m3/mole
   Group Method:   1.90E-034  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -24.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2171
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4547
 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):  5.04E-014 Pa (3.78E-016 mm Hg)
  Log Koa (Koawin est  ): 25.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+007 
       Octanol/air (Koa) model:  9.1E+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 = 259.6186 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.663 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    :  91.8
      Log Koc:  1.963 

 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 = -0.679 (BCF = 0.2096)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+023  hours   (5.749E+021 days)
    Half-Life from Model Lake : 1.505E+024  hours   (6.272E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.94e-010       0.989        1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

Click to predict properties on the Chemicalize site






Advertisement