ChemSpider 2D Image | Ketoprofen glucuronide | C22H22O9

Ketoprofen glucuronide

  • Molecular FormulaC22H22O9
  • Average mass430.405 Da
  • Monoisotopic mass430.126373 Da
  • ChemSpider ID116053

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-O-[2-(3-Benzoylphenyl)propanoyl]-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[2-(3-Benzoylphenyl)propanoyl]-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
76690-94-3 [RN]
Acide 1-O-[2-(3-benzoylphényl)propanoyl]-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
Ketoprofen glucuronide
β-D-Glucopyranuronic acid, 1-[2-(3-benzoylphenyl)propanoate] [ACD/Index Name]
(±)-Ketoprofen Glucuronide
(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
[76690-94-3] [RN]
1-(3-Benzoyl-α-methylbenzeneacetate) β-D-glucopyranuronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 661.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 230.5±25.0 °C
    Index of Refraction: 1.648
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 151 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 76.9±5.0 dyne/cm
    Molar Volume: 290.1±5.0 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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-018  (Modified Grain method)
    Subcooled liquid VP: 1.23E-015 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):  1144
       log Kow used: 0.74 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -20.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1079
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1487  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6860
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3395
 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):  1.64E-013 Pa (1.23E-015 mm Hg)
  Log Koa (Koawin est  ): 21.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+007 
       Octanol/air (Koa) model:  1.24E+009 
   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 =  70.6490 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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]:
  Total Kb for pH > 8 at 25 deg C :  2.771E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.946  days   
  Kb Half-Life at pH 7:     289.456  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.584E+019  hours   (1.91E+018 days)
    Half-Life from Model Lake :     5E+020  hours   (2.083E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.32e-007       3.63         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

    Click to predict properties on the Chemicalize site


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