ChemSpider 2D Image | Ethyl 2-methylthiazole-4-carboxylate | C7H9NO2S

Ethyl 2-methylthiazole-4-carboxylate

  • Molecular FormulaC7H9NO2S
  • Average mass171.217 Da
  • Monoisotopic mass171.035400 Da
  • ChemSpider ID258907

More details:

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

2-Méthyl-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Methylthiazole 4-carboxylic acid ethyl ester
2-Methyl-thiazole-4-carboxylic acid ethyl ester
4-Thiazolecarboxylic acid, 2-methyl-, ethyl ester [ACD/Index Name]
6436-59-5 [RN]
Ethyl 2-methyl-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-methylthiazole-4-carboxylate
Ethyl-2-methyl-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
[6436-59-5] [RN]
2-METHYL THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00156148 [DBID]
CCRIS 4693 [DBID]
Maybridge1_008348 [DBID]
NSC159893 [DBID]
SDCCGMLS-0066252.P001 [DBID]
ZINC00120878 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.2±0.1 g/cm3
Boiling Point: 242.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.2±19.8 °C
Index of Refraction: 1.528
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 159.61
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 159.61
Polar Surface Area: 67 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 142.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Modified Grain method)
    Subcooled liquid VP: 0.0247 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):  1545
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6921.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -5.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6460
   Biowin6 (MITI Non-Linear Model):   0.7120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4872
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.29 Pa (0.0247 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-007 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-005 
       Mackay model           :  7.29E-005 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1856 E-12 cm3/molecule-sec
      Half-Life =     4.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 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 = 0.737 (BCF = 5.461)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+004  hours   (881.9 days)
    Half-Life from Model Lake :  2.31E+005  hours   (9625 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.616           117          1000       
   Water     25.3            360          1000       
   Soil      74              720          1000       
   Sediment  0.0785          3.24e+003    0          
     Persistence Time: 645 hr

Click to predict properties on the Chemicalize site


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