ChemSpider 2D Image | Methyl 2-acetamido-1,3-benzothiazole-6-carboxylate | C11H10N2O3S

Methyl 2-acetamido-1,3-benzothiazole-6-carboxylate

  • Molecular FormulaC11H10N2O3S
  • Average mass250.274 Da
  • Monoisotopic mass250.041214 Da
  • ChemSpider ID3616891

More details:

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

2-Acétamido-1,3-benzothiazole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, 2-(acetylamino)-, methyl ester [ACD/Index Name]
methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
Methyl 2-acetamido-1,3-benzothiazole-6-carboxylate [ACD/IUPAC Name]
Methyl-2-acetamido-1,3-benzothiazol-6-carboxylat [German] [ACD/IUPAC Name]
134949-40-9 [RN]
1UJ
methyl 2-acetamidobenzo[d]thiazole-6-carboxylate

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

IFLab1_005515 [DBID]
ZINC04275315 [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: 1.675
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.65
    ACD/KOC (pH 5.5): 260.52
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.61
    ACD/KOC (pH 7.4): 260.00
    Polar Surface Area: 97 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 177.2±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  607
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6648.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0127
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.2753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0054
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 14.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7253 E-12 cm3/molecule-sec
      Half-Life =     2.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.3
      Log Koc:  2.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.733 (BCF = 5.406)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+011  hours   (1.398E+010 days)
    Half-Life from Model Lake : 3.661E+012  hours   (1.525E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       5.82e-008       68.9         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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