ChemSpider 2D Image | Ethyl (2-{[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate | C16H15N3O4S2

Ethyl (2-{[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID1244551

More details:






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

(2-{[2-(2-Oxo-1,3-benzothiazol-3(2H)-yl)acétyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-(2-oxo-3(2H)-benzothiazolyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[(2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
[2-[2-(2-Oxobenzothiazol-3-yl)acetylamino]thiazol-4-yl]acetic acid, ethyl ester
{2-[2-(2-Oxo-benzothiazol-3-yl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
ethyl 2-{2-[2-(2-oxo-3-hydrobenzothiazol-3-yl)acetylamino]-1,3-thiazol-4-yl}acetate

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

A3790/0160942 [DBID]
ZINC01432379 [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: 1.679
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.99
ACD/KOC (pH 5.5): 432.63
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 16.76
ACD/KOC (pH 7.4): 213.28
Polar Surface Area: 142 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 256.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  17.94
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.526E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0864
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1008
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  69.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7369 E-12 cm3/molecule-sec
      Half-Life =     0.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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 = 1.438 (BCF = 27.42)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+010  hours   (9.079E+008 days)
    Half-Life from Model Lake : 2.377E+011  hours   (9.905E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00604         20.2         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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