ChemSpider 2D Image | N-Desmethyl Rosiglitazone | C17H17N3O3S

N-Desmethyl Rosiglitazone

  • Molecular FormulaC17H17N3O3S
  • Average mass343.400 Da
  • Monoisotopic mass343.099060 Da
  • ChemSpider ID10172795

More details:

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

2,4-Thiazolidinedione, 5-[[4-[2-(2-pyridinylamino)ethoxy]phenyl]methyl]- [ACD/Index Name]
257892-31-2 [RN]
5-{4-[2-(2-Pyridinylamino)ethoxy]benzyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{4-[2-(2-Pyridinylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{4-[2-(2-Pyridinylamino)éthoxy]benzyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
N-Desmethyl Rosiglitazone
1215407-67-2 [RN]
2,4-Thiazolidinedione,5-[[4-[2-(2-pyridinylamino)ethoxy]phenyl]methyl]-
4-hydroxy-5-({4-[2-(pyridin-2-ylamino)ethoxy]phenyl}methyl)-5H-1,3-thiazol-2-one
4-hydroxy-5-[(4-{2-[(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:Y40U7LI0AG [DBID]
Y40U7LI0AG [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.5±27.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 8.24
    ACD/KOC (pH 5.5): 91.83
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 4.69
    ACD/KOC (pH 7.4): 52.28
    Polar Surface Area: 106 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 253.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.63E-011 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):  37.24
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2079.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3823
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9582  (months      )
   Biowin4 (Primary Survey Model) :   3.2338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1841
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5836
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  3.24E+003 
   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 =  91.9416 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 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    :  2924
      Log Koc:  3.466 

 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 = 1.338 (BCF = 21.8)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+012  hours   (5.473E+010 days)
    Half-Life from Model Lake : 1.433E+013  hours   (5.971E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000465        2.79         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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