ChemSpider 2D Image | Ethyl 4-methyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylate | C12H12N2O2S

Ethyl 4-methyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylate

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID2044309

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

4-Méthyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-(2-pyridinyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-(2-pyridinyl)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-(2-pyridinyl)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[383146-88-1]
383146-88-1 [RN]
39091-00-4 [RN]
4-Methyl-2-(2-pyridyl)thiazole-5-carboxylic acid ethyl ester
4-Methyl-2-pyridin-2-yl-thiazole-5-carboxylic acid ethyl ester
ethyl 4-methyl-2-(2-pyridyl)-1,3-thiazole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168427 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 395.1±50.0 °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: 192.8±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.04
ACD/KOC (pH 5.5): 750.85
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.04
ACD/KOC (pH 7.4): 750.86
Polar Surface Area: 80 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 201.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  198.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6913.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.753E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4078
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8419
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8405 E-12 cm3/molecule-sec
      Half-Life =     2.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0353 (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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+008  hours   (1.059E+007 days)
    Half-Life from Model Lake : 2.773E+009  hours   (1.155E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       3.13e-005       66.8         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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