ChemSpider 2D Image | (R)-reglitazar | C22H20N2O5

(R)-reglitazar

  • Molecular FormulaC22H20N2O5
  • Average mass392.405 Da
  • Monoisotopic mass392.137207 Da
  • ChemSpider ID21232964

More details:

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

(R)-reglitazar
1640292-73-4 [RN]
3,5-Isoxazolidinedione, 4-[[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]- [ACD/Index Name]
4-{4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-1,2-oxazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-{4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-1,2-oxazolidine-3,5-dione [ACD/IUPAC Name]
4-{4-[2-(5-Méthyl-2-phényl-1,3-oxazol-4-yl)éthoxy]benzyl}-1,2-oxazolidine-3,5-dione [French] [ACD/IUPAC Name]
170861-63-9 [RN]
reglitazar [INN]
REGLITAZAR, (R)-
UNII-P9UTN18JVV

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

04C8Z32631 [DBID]
UNII:04C8Z32631 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.8±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 35.10
ACD/KOC (pH 5.5): 342.17
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.37
Polar Surface Area: 94 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 295.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-016  (Modified Grain method)
    Subcooled liquid VP: 2.62E-013 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):  3.877
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39285 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -13.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9847
   Biowin2 (Non-Linear Model)     :   0.9614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1765
 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):  3.49E-011 Pa (2.62E-013 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+004 
       Octanol/air (Koa) model:  4.85E+004 
   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 =  52.1867 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.459 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    :  5.712E+004
      Log Koc:  4.757 

 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 = 1.955 (BCF = 90.13)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.323E+012  hours   (1.385E+011 days)
    Half-Life from Model Lake : 3.625E+013  hours   (1.511E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00907         4.92         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.732           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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