ChemSpider 2D Image | Rivoglitazone | C20H19N3O4S

Rivoglitazone

  • Molecular FormulaC20H19N3O4S
  • Average mass397.448 Da
  • Monoisotopic mass397.109619 Da
  • ChemSpider ID2316729

More details:






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

185428-18-6 [RN]
2,4-Thiazolidinedione, 5-[[4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl]methyl]- [ACD/Index Name]
5-{4-[(6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]benzyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{4-[(6-Methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{4-[(6-Méthoxy-1-méthyl-1H-benzimidazol-2-yl)méthoxy]benzyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
rivoglitazona [Spanish] [INN]
rivoglitazone [French] [INN]
rivoglitazonum [Latin] [INN]
ривоглитазон [Russian] [INN]
More...

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

3A3N0634Q6 [DBID]
8081 [DBID]
UNII:3A3N0634Q6 [DBID]
R-106056 [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: 669.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.6±27.3 °C
Index of Refraction: 1.683
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 71.77
ACD/KOC (pH 5.5): 654.13
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 9.75
ACD/KOC (pH 7.4): 88.87
Polar Surface Area: 108 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 280.9±7.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-017  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  3.326
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1298  (months      )
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1204
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2753
 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):  3.64E-012 Pa (2.73E-014 mm Hg)
  Log Koa (Koawin est  ): 15.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+005 
       Octanol/air (Koa) model:  320 
   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 = 246.5654 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 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    :  5368
      Log Koc:  3.730 

 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 = 1.987 (BCF = 97.01)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+010  hours   (8.385E+008 days)
    Half-Life from Model Lake : 2.195E+011  hours   (9.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0287          1.04         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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