ChemSpider 2D Image | methyl 2-amino-4-ethylthiazole-5-carboxylate | C7H10N2O2S

methyl 2-amino-4-ethylthiazole-5-carboxylate

  • Molecular FormulaC7H10N2O2S
  • Average mass186.232 Da
  • Monoisotopic mass186.046295 Da
  • ChemSpider ID642206

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

2-Amino-4-éthyl-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
302964-21-2 [RN]
5-Thiazolecarboxylic acid, 2-amino-4-ethyl-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-ethyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
methyl 2-amino-4-ethylthiazole-5-carboxylate
Methyl-2-amino-4-ethyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[302964-21-2] [RN]
2-Amino-4-ethyl-5-(methoxycarbonyl)-1,3-thiazole
2-amino-4-ethylthiazole-5-carboxylic acid methyl ester
AC1LEEXD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00151051 [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: 341.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.6±24.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 137.09
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.02
    ACD/KOC (pH 7.4): 140.39
    Polar Surface Area: 93 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 145.1±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  1815
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4492
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 10.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  0.0235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7189 E-12 cm3/molecule-sec
      Half-Life =     3.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.35
      Log Koc:  1.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.609 (BCF = 4.062)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.242E+007  hours   (2.601E+006 days)
    Half-Life from Model Lake :  6.81E+008  hours   (2.837E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000137        94.4         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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