ChemSpider 2D Image | Ethyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate | C8H12N2O2S

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

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID4007298

More details:

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

3161-68-0 [RN]
4-Méthyl-2-(méthylamino)-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-(methylamino)-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-(methylamino)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[3161-68-0] [RN]
4-methyl-2-methylamino-thiazole-5-carboxylic acid ethyl ester
ethyl 4-methyl-2-(methylamino)thiazole-5-carboxylate
ethyl 4-methyloxazole-5-carboxylate
HC-3996

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

MFCD07269200 [DBID]
ZINC05156793 [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: 290.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.7±25.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.62
    ACD/KOC (pH 5.5): 266.39
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.78
    ACD/KOC (pH 7.4): 283.99
    Polar Surface Area: 79 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 162.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000447  (Modified Grain method)
    Subcooled liquid VP: 0.0022 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):  525.9
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -8.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.2209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2252
 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):  0.293 Pa (0.0022 mm Hg)
  Log Koa (Koawin est  ): 11.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  0.038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000369 
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4625 E-12 cm3/molecule-sec
      Half-Life =     2.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.36
      Log Koc:  1.702 

 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 = 1.030 (BCF = 10.72)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.949E+007  hours   (1.229E+006 days)
    Half-Life from Model Lake : 3.217E+008  hours   (1.34E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000248        57.5         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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