ChemSpider 2D Image | 5-{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidine-2,4-dione | C13H11N3O4S2

5-{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC13H11N3O4S2
  • Average mass337.374 Da
  • Monoisotopic mass337.019104 Da
  • ChemSpider ID2171995

More details:

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

2,4-Thiazolidinedione, 5-[4,5-dihydro-2-[(4-hydroxyphenyl)methylamino]-4-oxo-5-thiazolyl]- [ACD/Index Name]
5-{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{2-[(4-Hydroxyphenyl)(methyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{2-[(4-Hydroxyphényl)(méthyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2'-[(4-Hydroxy-phenyl)-methyl-amino]-[5,5']bithiazolyl-2,4,4'-trione
315247-57-5 [RN]
4-hydroxy-2'-[(4-hydroxyphenyl)(methyl)amino]-5,5'-bi-1,3-thiazole-2,4'(5H,5'H)-dione
5-[2-(4-hydroxy-N-methylanilino)-4-oxo-1,3-thiazol-5-yl]-1,3-thiazolidine-2,4-dione
5-{2-[(4-hydroxyphenyl)methylamino]-4-oxo-1,3-thiazolin-5-yl}-1,3-thiazolidine-2,4-dione

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

BAS 03011074 [DBID]
ChemDiv1_010216 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.811
    Molar Refractivity: 83.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.11
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.05
    Polar Surface Area: 150 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 79.9±7.0 dyne/cm
    Molar Volume: 193.9±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-017  (Modified Grain method)
    Subcooled liquid VP: 6.67E-014 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):  995.4
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2713e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -17.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.2946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5344
 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):  8.89E-012 Pa (6.67E-014 mm Hg)
  Log Koa (Koawin est  ): 17.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+005 
       Octanol/air (Koa) model:  1.19E+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 = 159.1145 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2088
      Log Koc:  3.320 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+016  hours   (6.13E+014 days)
    Half-Life from Model Lake : 1.605E+017  hours   (6.687E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.89e-005       1.61         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr

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