ChemSpider 2D Image | 8729 | C24H24N4O5S

8729

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID8002194

More details:






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

2,4-Thiazolidinedione, 5-[[4-[2-[[6-(4-methoxyphenoxy)-4-pyrimidinyl]methylamino]ethoxy]phenyl]methyl]- [ACD/Index Name]
5-[4-(2-{[6-(4-Methoxyphenoxy)-4-pyrimidinyl](methyl)amino}ethoxy)benzyl]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-[4-(2-{[6-(4-Methoxyphenoxy)-4-pyrimidinyl](methyl)amino}ethoxy)benzyl]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-[4-(2-{[6-(4-Méthoxyphénoxy)-4-pyrimidinyl](méthyl)amino}éthoxy)benzyl]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
607723-33-1 [RN]
8729
Lobeglitazone
LOBEGLITAZONE, (R)-
LOBEGLITAZONE, (S)-
MY89F08K5D
More...

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

CMJ85U3371 [DBID]
T39W6M9A9L [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 711.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 383.8±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 303.76
ACD/KOC (pH 5.5): 1953.83
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 34.17
ACD/KOC (pH 7.4): 219.80
Polar Surface Area: 128 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 359.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-018  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  0.5158
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.111 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -14.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7639
   Biowin2 (Non-Linear Model)     :   0.7831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8485
 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):  9.13E-013 Pa (6.85E-015 mm Hg)
  Log Koa (Koawin est  ): 18.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+006 
       Octanol/air (Koa) model:  4.91E+005 
   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 = 151.0696 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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    :  1.912E+004
      Log Koc:  4.282 

 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 = 2.246 (BCF = 176)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+013  hours   (6.474E+011 days)
    Half-Life from Model Lake : 1.695E+014  hours   (7.063E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0123          1.7          1000       
   Water     5.99            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  1.63            3.89e+004    0          
     Persistence Time: 5.11e+003 hr




                    

Click to predict properties on the Chemicalize site