ChemSpider 2D Image | [5-(beta-D-Glucopyranosyloxy)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid | C16H19NO9

[5-(β-D-Glucopyranosyloxy)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid

  • Molecular FormulaC16H19NO9
  • Average mass369.323 Da
  • Monoisotopic mass369.105988 Da
  • ChemSpider ID111494

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[5-(β-D-Glucopyranosyloxy)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid [ACD/IUPAC Name]
[5-(β-D-Glucopyranosyloxy)-2-oxo-2,3-dihydro-1H-indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 5-(β-D-glucopyranosyloxy)-2,3-dihydro-2-oxo- [ACD/Index Name]
Acide [5-(β-D-glucopyranosyloxy)-2-oxo-2,3-dihydro-1H-indol-3-yl]acétique [French] [ACD/IUPAC Name]
7-Hydroxy-2-oxoindole-3-acetic acid 7'-O-glucopyranoside
7-OH-Oxiaa-glc
95061-84-0 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 736.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 230.3±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) =  -2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-019  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1e+006
       log Kow used: -2.95 (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:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.512E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.95  (KowWin est)
  Log Kaw used:  -22.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.2160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3159  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4042  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7607
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5396
 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):  1.39E-014 Pa (1.04E-016 mm Hg)
  Log Koa (Koawin est  ): 19.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+008 
       Octanol/air (Koa) model:  2.28E+007 
   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 = 298.0756 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.836 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   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: -2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.801E+021  hours   (1.584E+020 days)
    Half-Life from Model Lake : 4.147E+022  hours   (1.728E+021 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       1.86e-007       0.741        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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