ChemSpider 2D Image | 5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(methylamino)-4-thiazolidinone | C19H28N2O2S

5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(methylamino)-4-thiazolidinone

  • Molecular FormulaC19H28N2O2S
  • Average mass348.503 Da
  • Monoisotopic mass348.187134 Da
  • ChemSpider ID4943749

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]-3-(methylamino)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-3-(methylamino)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]-3-(méthylamino)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
132392-65-5 [RN]
4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(methylamino)-
4-Thiazolidinone, 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-3-(methylamino)-, (5Z)- [ACD/Index Name]
5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(methylamino)-4-thiazolidinone
5-(3,5-Di-tert-butyl-4-hydroxybenzylidene)-3-(methylamino)thiazolidin-4-one
ly269415

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

LY 269415 [DBID]
LY-269415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 228.9±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1219.85
ACD/KOC (pH 5.5): 5633.17
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1218.52
ACD/KOC (pH 7.4): 5627.04
Polar Surface Area: 78 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 299.1±5.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  57.92
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3296
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0612  (months      )
   Biowin4 (Primary Survey Model) :   3.0777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6931
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7653 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.423E+005
      Log Koc:  5.384 

 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 = 1.211 (BCF = 16.25)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.332E+010  hours   (2.222E+009 days)
    Half-Life from Model Lake : 5.816E+011  hours   (2.424E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       1.22e-005       1.63         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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