ChemSpider 2D Image | Ciglitazone | C18H23NO3S

Ciglitazone

  • Molecular FormulaC18H23NO3S
  • Average mass333.445 Da
  • Monoisotopic mass333.139862 Da
  • ChemSpider ID2648

More details:






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

2,4-Thiazolidinedione, 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]- [ACD/Index Name]
5-[4-(1-methylcyclohexylmethoxy) benzyl]-thiazolidine-2,4-dione
5-{4-[(1-Methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{4-[(1-Methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{4-[(1-Méthylcyclohexyl)méthoxy]benzyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
ciglitazona
Ciglitazone [INN] [USAN] [Wiki]
ciglitazonum
(±)-5-((4-((1-Methylcyclohexyl)methoxy)phenyl)methyl)-2,4-thiazolidinedione
(±)-5-(p-((1-Methylcyclohexyl)methoxy)benzyl)-2,4-thiazolidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64227 [DBID]
ADD 3878 [DBID]
ADD-3878 [DBID]
Bio1_000144 [DBID]
Bio1_000633 [DBID]
Bio1_001122 [DBID]
Bio2_000295 [DBID]
Bio2_000775 [DBID]
C3974_SIGMA [DBID]
CBiol_001858 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±22.6 °C
Index of Refraction: 1.568
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 366.63
ACD/KOC (pH 5.5): 2296.86
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 38.37
ACD/KOC (pH 7.4): 240.36
Polar Surface Area: 81 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 280.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  0.3265
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.890E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5914
   Biowin2 (Non-Linear Model)     :   0.3489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1172  (months      )
   Biowin4 (Primary Survey Model) :   3.2218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4378
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 11.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  0.0302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6777 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.115 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    :  1.033E+004
      Log Koc:  4.014 

 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 = 3.247 (BCF = 1766)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+004  hours   (1662 days)
    Half-Life from Model Lake : 4.354E+005  hours   (1.814E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0647          4.23         1000       
   Water     7.53            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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