ChemSpider 2D Image | methyl {(4E)-4-[(4-methylphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate | C13H14N2O3S

methyl {(4E)-4-[(4-methylphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate

  • Molecular FormulaC13H14N2O3S
  • Average mass278.327 Da
  • Monoisotopic mass278.072510 Da
  • ChemSpider ID2495403

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

{4-[(4-Méthylphényl)amino]-2-oxo-2,5-dihydro-1,3-thiazol-5-yl}acétate de méthyle [French] [ACD/IUPAC Name]
5-Thiazoleacetic acid, 2,5-dihydro-4-[(4-methylphenyl)amino]-2-oxo-, methyl ester [ACD/Index Name]
5-thiazolidineacetic acid, 4-[(4-methylphenyl)imino]-2-oxo-, methyl ester, (4E)-
methyl {(4E)-4-[(4-methylphenyl)imino]-2-oxo-1,3-thiazolidin-5-yl}acetate
Methyl {4-[(4-methylphenyl)amino]-2-oxo-2,5-dihydro-1,3-thiazol-5-yl}acetate [ACD/IUPAC Name]
Methyl-{4-[(4-methylphenyl)amino]-2-oxo-2,5-dihydro-1,3-thiazol-5-yl}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(2-oxo-4-(p-tolylimino)thiazolidin-5-yl)acetate
308295-14-9 [RN]
methyl (e)-2-(2-oxo-4-(p-tolylimino)thiazolidin-5-yl)acetate
methyl 2-[4-(4-methylanilino)-2-oxo-5H-1,3-thiazol-5-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0043434 [DBID]
IFLab1_004894 [DBID]
MLS000089939 [DBID]
SMR000024557 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 401.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.3±29.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 74.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.26
    ACD/KOC (pH 5.5): 221.33
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.26
    ACD/KOC (pH 7.4): 221.36
    Polar Surface Area: 93 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 208.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-006 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):  358.3
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6101
   Biowin2 (Non-Linear Model)     :   0.8589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7038 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1743
      Log Koc:  3.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.797 (BCF = 6.263)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+007  hours   (9.399E+005 days)
    Half-Life from Model Lake : 2.461E+008  hours   (1.025E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000635        4.23         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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