ChemSpider 2D Image | Ethyl 5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate | C23H22O11

Ethyl 5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronate

  • Molecular FormulaC23H22O11
  • Average mass474.414 Da
  • Monoisotopic mass474.116211 Da
  • ChemSpider ID7778830

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-[(6-ethyl-β-D-glucopyranuronosyl)oxy]-5-hydroxy-2-(2-hydroxyphenyl)- [ACD/Index Name]
Ethyl 5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-ethyl 3,4,5-trihydroxy-6-((5-hydroxy-2-(2-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate
1004933-05-4 [RN]
ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate

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

ZINC08382329 [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: 746.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.3±3.0 kJ/mol
    Flash Point: 259.3±26.4 °C
    Index of Refraction: 1.681
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 2.90
    ACD/KOC (pH 5.5): 69.59
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.89
    Polar Surface Area: 172 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 83.3±3.0 dyne/cm
    Molar Volume: 298.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-021  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  120.9
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9167e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -23.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3270
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9335
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7721
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E-015 Pa (9.51E-018 mm Hg)
  Log Koa (Koawin est  ): 25.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+009 
       Octanol/air (Koa) model:  7.48E+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 = 276.8402 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  12.43
      Log Koc:  1.094 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.173 (BCF = 0.6713)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+022  hours   (1.098E+021 days)
    Half-Life from Model Lake : 2.874E+023  hours   (1.198E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.06e-007       0.685        1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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