ChemSpider 2D Image | Gemfibrozil 1-O-β-Glucuronide | C21H30O9

Gemfibrozil 1-O-β-Glucuronide

  • Molecular FormulaC21H30O9
  • Average mass426.457 Da
  • Monoisotopic mass426.188995 Da
  • ChemSpider ID79504
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3S,4S,5R,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
1-O-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoyl]-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoyl]-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
91683-38-4 [RN]
Acide 1-O-[5-(2,5-diméthylphénoxy)-2,2-diméthylpentanoyl]-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
Gemfibrozil 1-O-β-Glucuronide
Gemfibrozil Acyl-β-D-Glucuronide
β-D-Glucopyranuronic acid, 1-O-[5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-oxopentyl]- [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-((5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
[91683-38-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

954F30WZ3Y [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 208.4±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 320.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 3.14E-014 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):  77.06
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4736e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.792E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -18.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8128  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0349
   Biowin6 (MITI Non-Linear Model):   0.5192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2658
 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):  4.19E-012 Pa (3.14E-014 mm Hg)
  Log Koa (Koawin est  ): 20.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+005 
       Octanol/air (Koa) model:  5.56E+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 = 147.8299 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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 :  5.218E-002  L/mol-sec
  Kb Half-Life at pH 8:     153.738  days   
  Kb Half-Life at pH 7:       4.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.115E+016  hours   (3.381E+015 days)
    Half-Life from Model Lake : 8.852E+017  hours   (3.688E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.35e-005       1.74         1000       
   Water     21.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 724 hr




                    

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