ChemSpider 2D Image | 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate | C12H10NO2S

4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate

  • Molecular FormulaC12H10NO2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5307913

  • Charge - Charge

More details:

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

4-Methyl-2-(4-methylphenyl)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
4-Méthyl-2-(4-méthylphényl)-1,3-thiazole-5-carboxylate [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-(4-methylphenyl)-, ion(1-) [ACD/Index Name]
54001-13-7 [RN]

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

ZINC00168274 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  18.95
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.392 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.3387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0236
 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):  0.00102 Pa (7.63E-006 mm Hg)
  Log Koa (Koawin est  ): 13.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  4.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0963 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3444 E-12 cm3/molecule-sec
      Half-Life =     1.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.8
      Log Koc:  2.900 

 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: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+008  hours   (5.168E+006 days)
    Half-Life from Model Lake : 1.353E+009  hours   (5.638E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       6e-005          40.5         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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