ChemSpider 2D Image | ethyl 4-methyl-2-phenylthiazole-5-carboxylate | C13H13NO2S

ethyl 4-methyl-2-phenylthiazole-5-carboxylate

  • Molecular FormulaC13H13NO2S
  • Average mass247.313 Da
  • Monoisotopic mass247.066696 Da
  • ChemSpider ID2025473

More details:

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

4-Méthyl-2-phényl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
53715-64-3 [RN]
5-Thiazolecarboxylic acid, 4-methyl-2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
ethyl 4-methyl-2-phenylthiazole-5-carboxylate
Ethyl-4-methyl-2-phenyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[53715-64-3] [RN]
2-(Benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one
4-methyl-2-phenyl-5-thiazolecarboxylic acid ethyl ester
4-Methyl-2-phenyl-thiazole-5-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008302 [DBID]
ZINC00120761 [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: 372.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±25.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.61
    ACD/KOC (pH 5.5): 1967.66
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.63
    ACD/KOC (pH 7.4): 1967.79
    Polar Surface Area: 67 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 208.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  19.42
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.3077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3236
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5850 E-12 cm3/molecule-sec
      Half-Life =     1.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4842
      Log Koc:  3.685 

 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 = 2.096 (BCF = 124.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.312E+005  hours   (1.38E+004 days)
    Half-Life from Model Lake : 3.613E+006  hours   (1.506E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0204          39           1000       
   Water     11.5            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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