ChemSpider 2D Image | Tideglusib | C19H14N2O2S

Tideglusib

  • Molecular FormulaC19H14N2O2S
  • Average mass334.392 Da
  • Monoisotopic mass334.077606 Da
  • ChemSpider ID9488589

More details:






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

1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-Benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidine-3,5-dione [ACD/IUPAC Name]
4-Benzyl-2-(1-naphtyl)-1,2,4-thiadiazolidine-3,5-dione [French] [ACD/IUPAC Name]
865854-05-3 [RN]
9223
Q747Y6TT42
tideglusib [Spanish] [INN]
Tideglusib [INN] [Wiki]
tidéglusib [French] [INN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 511.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±28.2 °C
Index of Refraction: 1.735
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.20
ACD/KOC (pH 5.5): 2427.13
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.20
ACD/KOC (pH 7.4): 2427.13
Polar Surface Area: 66 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 239.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  7.826
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.5148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2398
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 9.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  0.000266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2223 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.208E+004
      Log Koc:  4.793 

 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 = 1.998 (BCF = 99.54)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+004  hours   (625.7 days)
    Half-Life from Model Lake :  1.64E+005  hours   (6833 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0691          1.74         1000       
   Water     17.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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