ChemSpider 2D Image | Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate | C15H14N2O5S

Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID685724

More details:

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

{2-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate [ACD/IUPAC Name]
Ethyl-{2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetat [German] [ACD/IUPAC Name]
{2-[(Benzo[1,3]dioxole-5-carbonyl)-amino]-thiazol-4-yl}-acetic acid ethyl ester
349441-12-9 [RN]
ethyl 2-[2-(1,3-benzodioxole-5-carbonylamino)-1,3-thiazol-4-yl]acetate
ethyl 2-[2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-1,3-thiazol-4-yl]acetate

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

BAS 03033707 [DBID]
MLS000062303 [DBID]
SMR000071119 [DBID]
ZINC00280016 [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: 1.646
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.10
    ACD/KOC (pH 5.5): 326.73
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 7.45
    ACD/KOC (pH 7.4): 105.33
    Polar Surface Area: 115 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 231.5±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) =  1.32
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
        Subcooled liquid VP: 2.15E-008 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):  571.2
           log Kow used: 1.32 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12815 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.25E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.587E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.32  (KowWin est)
      Log Kaw used:  -14.422  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.742
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3327
       Biowin2 (Non-Linear Model)     :   0.2227
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7117  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2314
       Biowin6 (MITI Non-Linear Model):   0.0376
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6858
     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):  2.87E-006 Pa (2.15E-008 mm Hg)
      Log Koa (Koawin est  ): 15.742
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.05 
           Octanol/air (Koa) model:  1.36E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 190.3024 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.674 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
          Half-Life =     0.221 Days (at 7E11 mol/cm3)
          Half-Life =      5.305 Hrs
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
     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 = 0.318 (BCF = 2.081)
           log Kow used: 1.32 (estimated)
     Volatilization from Water:
        Henry LC:  9.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.157E+013  hours   (4.822E+011 days)
        Half-Life from Model Lake : 1.263E+014  hours   (5.261E+012 days)
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       6.62e-008       1.08         1000       
       Water     36.2            900          1000       
       Soil      63.8            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.13e+003 hr

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