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ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl b-D-glucopyranoside | C21H22O11

2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl b-D-glucopyranoside

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID16740887
  • defined stereocentres - 5 of 6 defined stereocentres


More details:





Date of deprecation: 14:30, Nov 7, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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  • Poor depiction of a structure that is already in ChemSpider

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl b-D-glucopyranoside
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy- [ACD/Index Name]
β-D-Glucopyranoside de 2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromén-7-yle [French] [ACD/IUPAC Name]
eriodictyol-7-O-glucoside

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

Density: 1.7±0.0 g/cm3
Boiling Point: 841.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 128.1±0.0 kJ/mol
Flash Point: 296.9±0.0 °C
Index of Refraction: 1.712
Molar Refractivity: 106.0±0.0 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.55
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.01
Polar Surface Area: 186 Å2
Polarizability: 42.0±0.0 10-24cm3
Surface Tension: 94.6±0.0 dyne/cm
Molar Volume: 270.4±0.0 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) =  -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-022  (Modified Grain method)
    Subcooled liquid VP: 4.96E-019 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):  1e+006
       log Kow used: -2.85 (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
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.85  (KowWin est)
  Log Kaw used:  -25.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5871
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2007
 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):  6.61E-017 Pa (4.96E-019 mm Hg)
  Log Koa (Koawin est  ): 22.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E+010 
       Octanol/air (Koa) model:  2.33E+010 
   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 = 501.0935 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.369 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.925000 E-17 cm3/molecule-sec
      Half-Life =     0.233 Days (at 7E11 mol/cm3)
      Half-Life =      5.585 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+024  hours   (1.422E+023 days)
    Half-Life from Model Lake : 3.724E+025  hours   (1.552E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.88e-008       0.469        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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