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ChemSpider 2D Image | Ethyl 2-acetamido-1,3-thiazole-4-carboxylate | C8H10N2O3S

Ethyl 2-acetamido-1,3-thiazole-4-carboxylate

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID612409

More details:

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

2-Acétamido-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-(acetylamino)-, ethyl ester [ACD/Index Name]
92819-12-0 [RN]
ethyl 2-(acetylamino)-1,3-thiazole-4-carboxylate
Ethyl 2-acetamido-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-acetamido-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
4-thiazolecarboxylic acid, 2-(acetylamino), ethyl ester
AC1LDWJ7
CHEMBL1558259
ethyl 2-acetamidothiazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_000338 [DBID]
ZINC00084591 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.13
    ACD/KOC (pH 5.5): 127.41
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.05
    ACD/KOC (pH 7.4): 125.84
    Polar Surface Area: 97 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 159.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  3655
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -11.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0299
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6036
   Biowin6 (MITI Non-Linear Model):   0.5650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2115
 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):  0.00376 Pa (2.82E-005 mm Hg)
  Log Koa (Koawin est  ): 12.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9292 E-12 cm3/molecule-sec
      Half-Life =     5.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.86
      Log Koc:  1.252 

 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 = 0.206 (BCF = 1.605)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+010  hours   (9.522E+008 days)
    Half-Life from Model Lake : 2.493E+011  hours   (1.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.52e-007       133          1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr

    Click to predict properties on the Chemicalize site


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