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ChemSpider 2D Image | Ethyl 2-{[(2-furoyloxy)acetyl]amino}-1,3-benzothiazole-6-carboxylate | C17H14N2O6S

Ethyl 2-{[(2-furoyloxy)acetyl]amino}-1,3-benzothiazole-6-carboxylate

  • Molecular FormulaC17H14N2O6S
  • Average mass374.368 Da
  • Monoisotopic mass374.057251 Da
  • ChemSpider ID2407292

More details:






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

2-{[2-(2-Furoyloxy)acétyl]amino}-1,3-benzothiazole-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, 2-[[2-[(2-furanylcarbonyl)oxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2-furoyloxy)acetyl]amino}-1,3-benzothiazole-6-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(2-furoyloxy)acetyl]amino}-1,3-benzothiazol-6-carboxylat [German] [ACD/IUPAC Name]
{N-[6-(ethoxycarbonyl)benzothiazol-2-yl]carbamoyl}methyl furan-2-carboxylate
2-[2-(Furan-2-carbonyloxy)-acetylamino]-benzothiazole-6-carboxylic acid ethyl ester
767346-95-2 [RN]
ethyl 2-({[(furan-2-ylcarbonyl)oxy]acetyl}amino)-1,3-benzothiazole-6-carboxylate
ethyl 2-(2-((furan-2-carbonyl)oxy)acetamido)benzo[d]thiazole-6-carboxylate
ethyl 2-[[2-(furan-2-carbonyloxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate

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

BAS 07023735 [DBID]
ZINC04475653 [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: 1.654
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.77
    ACD/KOC (pH 5.5): 916.10
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 57.79
    ACD/KOC (pH 7.4): 547.11
    Polar Surface Area: 136 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 258.8±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) =  2.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  533.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.45E-011  (Modified Grain method)
        Subcooled liquid VP: 3.75E-009 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):  12.82
           log Kow used: 2.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  581.65 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.414E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.97  (KowWin est)
      Log Kaw used:  -15.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.272
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1278
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5981  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9710  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5610
       Biowin6 (MITI Non-Linear Model):   0.2881
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0117
     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):  5E-007 Pa (3.75E-009 mm Hg)
      Log Koa (Koawin est  ): 18.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6 
           Octanol/air (Koa) model:  4.59E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.3281 E-12 cm3/molecule-sec
          Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7487
          Log Koc:  3.874 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.810E-001  L/mol-sec
      Kb Half-Life at pH 8:      28.550  days   
      Kb Half-Life at pH 7:     285.503  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.587 (BCF = 38.61)
           log Kow used: 2.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.285E+013  hours   (3.869E+012 days)
        Half-Life from Model Lake : 1.013E+015  hours   (4.221E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.44  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.32  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       3.36e-008       13.3         1000       
       Water     13              900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  0.276           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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