ChemSpider 2D Image | Ethyl 2-[(5,6-dihydro-1,4-dioxin-2-ylcarbonyl)amino]-1,3-thiazole-4-carboxylate | C11H12N2O5S

Ethyl 2-[(5,6-dihydro-1,4-dioxin-2-ylcarbonyl)amino]-1,3-thiazole-4-carboxylate

  • Molecular FormulaC11H12N2O5S
  • Average mass284.288 Da
  • Monoisotopic mass284.046692 Da
  • ChemSpider ID3345823

More details:






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

2-[(5,6-Dihydro-1,4-dioxin-2-ylcarbonyl)amino]-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[[(5,6-dihydro-1,4-dioxin-2-yl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(5,6-dihydro-1,4-dioxin-2-ylcarbonyl)amino]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(5,6-dihydro-1,4-dioxin-2-ylcarbonyl)amino]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
864937-80-4 [RN]
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-1,3-thiazole-4-carboxylate
ethyl 2-(5,6-dihydro-1,4-dioxine-2-carboxamido)thiazole-4-carboxylate

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

ZINC04275424 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 67.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 40.37
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.18
    ACD/KOC (pH 7.4): 38.84
    Polar Surface Area: 115 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 195.5±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) =  -0.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  451.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.48E-009  (Modified Grain method)
        Subcooled liquid VP: 4.53E-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):  967.2
           log Kow used: -0.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ethers
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.33E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.280E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.14  (KowWin est)
      Log Kaw used:  -13.662  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.522
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3018
       Biowin2 (Non-Linear Model)     :   0.2467
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6396  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8525  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4434
       Biowin6 (MITI Non-Linear Model):   0.1835
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5370
     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):  6.04E-005 Pa (4.53E-007 mm Hg)
      Log Koa (Koawin est  ): 13.522
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0497 
           Octanol/air (Koa) model:  8.17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.642 
           Mackay model           :  0.799 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.5970 E-12 cm3/molecule-sec
          Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.899 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
          Half-Life =     0.262 Days (at 7E11 mol/cm3)
          Half-Life =      6.287 Hrs
       Fraction sorbed to airborne particulates (phi): 0.721 (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 :  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 = 0.500 (BCF = 3.162)
           log Kow used: -0.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.852E+012  hours   (7.717E+010 days)
        Half-Life from Model Lake :  2.02E+013  hours   (8.419E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       2.59e-008       2.37         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 979 hr
    
    
    
    
                        

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