ChemSpider 2D Image | Ethyl (2-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetate | C12H13N3O4S

Ethyl (2-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC12H13N3O4S
  • Average mass295.314 Da
  • Monoisotopic mass295.062683 Da
  • ChemSpider ID2242852

More details:

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

(2-{[(5-Méthyl-1,2-oxazol-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
{2-[(5-Methyl-isoxazole-3-carbonyl)-amino]-thiazol-4-yl}-acetic acid ethyl ester
ethyl (2-{[(5-methyl-3-isoxazolyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
ethyl 2-(2-(5-methylisoxazole-3-carboxamido)thiazol-4-yl)acetate
ethyl 2-{2-[(5-methylisoxazol-3-yl)carbonylamino]-1,3-thiazol-4-yl}acetate
MFCD06759976

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

ZINC04749578 [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: 1.604
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.21
    ACD/KOC (pH 5.5): 24.05
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.75
    Polar Surface Area: 123 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 212.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-007 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):  107.7
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2359.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1006
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3560
   Biowin6 (MITI Non-Linear Model):   0.1424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2979
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  4.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3154 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.9
      Log Koc:  2.431 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.179 (BCF = 15.11)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+013  hours   (1.191E+012 days)
    Half-Life from Model Lake : 3.118E+014  hours   (1.299E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.45e-009       19.3         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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