ChemSpider 2D Image | Ethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate | C8H10N2O3S

Ethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID5667146

More details:

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

3-Oxo-3-(1,3-thiazol-2-ylamino)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-oxo-3-(1,3-thiazol-2-ylamino)propanoate [ACD/IUPAC Name]
Ethyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-oxo-3-(2-thiazolylamino)-, ethyl ester [ACD/Index Name]
58199-16-9 [RN]
ethyl 2-(N-(1,3-thiazol-2-yl)carbamoyl)acetate
Ethyl 3-oxo-3-(thiazol-2-ylamino)propanoate
MFCD08108294 [MDL number]
N-Thiazol-2-yl-malonamic acid ethyl ester
propanoic acid, 3-oxo-3-(2-thiazolylamino), ethyl ester

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

ZINC04736555 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.580
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.26
    ACD/KOC (pH 5.5): 114.04
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.99
    ACD/KOC (pH 7.4): 108.22
    Polar Surface Area: 97 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 158.2±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-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):  6524
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.125
      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)    :   0.6608
   Biowin6 (MITI Non-Linear Model):   0.6882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2216
 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  ): 13.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7940 E-12 cm3/molecule-sec
      Half-Life =     0.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.891 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    :  19.92
      Log Koc:  1.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.265E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.364  days   
  Kb Half-Life at pH 7:       4.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.165E+010  hours   (2.569E+009 days)
    Half-Life from Model Lake : 6.726E+011  hours   (2.802E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.26e-007       23.8         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

    Click to predict properties on the Chemicalize site


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