ChemSpider 2D Image | Ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate | C11H11NO3S

Ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate

  • Molecular FormulaC11H11NO3S
  • Average mass237.275 Da
  • Monoisotopic mass237.045959 Da
  • ChemSpider ID671871

More details:

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

(2-Oxo-1,3-benzothiazol-3(2H)-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
(2-Oxo-benzothiazol-3-yl)-acetic acid ethyl ester
3(2H)-Benzothiazoleacetic acid, 2-oxo-, ethyl ester [ACD/Index Name]
Ethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetat [German] [ACD/IUPAC Name]
3(2h)-benzo[d]thiazoleacetic acid,2-oxo-,ethyl ester
951-41-7 [RN]
AC1LGBH4
AGN-PC-0JW55N
CHEMBL1882891
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08977205 [DBID]
MLS000106093 [DBID]
SMR000103063 [DBID]
ZINC00247340 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 381.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.8±28.4 °C
    Index of Refraction: 1.600
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.58
    ACD/KOC (pH 5.5): 292.66
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.58
    ACD/KOC (pH 7.4): 292.66
    Polar Surface Area: 72 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 179.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-005 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):  358.7
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -4.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8883
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4386
   Biowin6 (MITI Non-Linear Model):   0.4750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5986
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 6.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5476 E-12 cm3/molecule-sec
      Half-Life =     1.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (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 :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.003 (BCF = 10.08)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1802  hours   (75.07 days)
    Half-Life from Model Lake : 1.978E+004  hours   (824.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            26.9         1000       
   Water     27.5            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 479 hr

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