ChemSpider 2D Image | 1-{4-Methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethanone | C13H14N2OS

1-{4-Methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethanone

  • Molecular FormulaC13H14N2OS
  • Average mass246.328 Da
  • Monoisotopic mass246.082687 Da
  • ChemSpider ID1226115

More details:

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

1-{4-Methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethanon [German] [ACD/IUPAC Name]
1-{4-Methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethanone [ACD/IUPAC Name]
1-{4-Méthyl-2-[(3-méthylphényl)amino]-1,3-thiazol-5-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-methyl-2-[(3-methylphenyl)amino]-5-thiazolyl]- [ACD/Index Name]
1-[4-methyl-2-(3-toluidino)-1,3-thiazol-5-yl]-1-ethanone
1-{4-methyl-2-[(3-methylphenyl)amino]-1,3-thiazol-5-yl}ethan-1-one
478078-66-9 [RN]
5-acetyl-4-methyl-2-[(3-methylphenyl)amino]-1,3-thiazole
MFCD01804827 [MDL number]

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

ZINC01399049 [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: 394.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.4±28.4 °C
    Index of Refraction: 1.628
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.44
    ACD/KOC (pH 5.5): 1086.31
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.64
    ACD/KOC (pH 7.4): 1088.07
    Polar Surface Area: 70 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 202.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  13.64
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.560E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.1551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0385
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 13.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  764.9
      Log Koc:  2.884 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.536E+008  hours   (2.306E+007 days)
    Half-Life from Model Lake : 6.039E+009  hours   (2.516E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.24e-005       1.28         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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