ChemSpider 2D Image | Methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzoate | C17H14N2O6S

Methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzoate

  • Molecular FormulaC17H14N2O6S
  • Average mass374.368 Da
  • Monoisotopic mass374.057251 Da
  • ChemSpider ID5001944

More details:

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

3-{[2-(3-Oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
3-[2-(1,1,3-Trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-yl)-acetylamino]-benzoic acid methyl ester

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

ASN 15363545 [DBID]
ZINC04999538 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 109.68
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 109.68
Polar Surface Area: 118 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 249.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.27E-011 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):  40.2
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9536
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1843
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3770
 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):  5.69E-009 Pa (4.27E-011 mm Hg)
  Log Koa (Koawin est  ): 12.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  527 
       Octanol/air (Koa) model:  1.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2159 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.050 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    :  115.8
      Log Koc:  2.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.191 (BCF = 1.554)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+010  hours   (1.024E+009 days)
    Half-Life from Model Lake : 2.681E+011  hours   (1.117E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0208          12.1         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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