ChemSpider 2D Image | Ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate | C14H16N2O3S

Ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC14H16N2O3S
  • Average mass292.353 Da
  • Monoisotopic mass292.088165 Da
  • ChemSpider ID6320226

More details:

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

109688-84-8 [RN]
2-[(4-Méthoxyphényl)amino]-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[(4-methoxyphenyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[109688-84-8] [RN]
2-(4-Methoxy-phenylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
Ethyl 2-((4-methoxyphenyl)amino)-4-methylthiazole-5-carboxylate
ethyl2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
ethylmethoxyphenylaminomethylthiazolecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06620302 [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: 425.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.0±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.32
    ACD/KOC (pH 5.5): 1516.51
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.07
    ACD/KOC (pH 7.4): 1522.33
    Polar Surface Area: 89 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 232.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-007  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  5.262
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3482
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0215
 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):  0.00113 Pa (8.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0878 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7983 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+009  hours   (1E+008 days)
    Half-Life from Model Lake : 2.619E+010  hours   (1.091E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.37e-006       1.96         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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