ChemSpider 2D Image | Methyl 2-aminothiazole-5-carboxylate | C5H6N2O2S

Methyl 2-aminothiazole-5-carboxylate

  • Molecular FormulaC5H6N2O2S
  • Average mass158.178 Da
  • Monoisotopic mass158.014999 Da
  • ChemSpider ID207846

More details:

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

2-Amino-1,3-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-amino-, methyl ester [ACD/Index Name]
6633-61-0 [RN]
Methyl 2-amino-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Methyl 2-aminothiazole-5-carboxylate
Methyl-2-amino-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[118452-04-3] [RN]
[32955-21-8] [RN]
[6633-61-0] [RN]
10270-94-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03788562 [DBID]
CCRIS 4693 [DBID]
MFCD00602139 [DBID]
MFCD00622441 [DBID]
NSC42123 [DBID]
ZINC01675002 [DBID]
ZINC07779464 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 298.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 134.5±19.8 °C
    Index of Refraction: 1.606
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 50.34
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 50.51
    Polar Surface Area: 93 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 112.3±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    Subcooled liquid VP: 0.00582 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):  1.901e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6894e+005 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 :   8.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -9.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8549  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4362
   Biowin6 (MITI Non-Linear Model):   0.3360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5551
 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):  0.776 Pa (0.00582 mm Hg)
  Log Koa (Koawin est  ): 10.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  0.00315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00014 
       Mackay model           :  0.000309 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7249 E-12 cm3/molecule-sec
      Half-Life =    14.755 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.38
      Log Koc:  1.056 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.444E+007  hours   (3.519E+006 days)
    Half-Life from Model Lake : 9.212E+008  hours   (3.838E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0002          354          1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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