ChemSpider 2D Image | Methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}-2-methylbenzoate | C18H16N2O6S

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

  • Molecular FormulaC18H16N2O6S
  • Average mass388.394 Da
  • Monoisotopic mass388.072906 Da
  • ChemSpider ID925743

More details:

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

2-Méthyl-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]-2-methyl-, methyl ester [ACD/Index Name]
Methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}-2-methylbenzoate [ACD/IUPAC Name]
Methyl-3-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}-2-methylbenzoat [German] [ACD/IUPAC Name]
2-Methyl-3-[2-(1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-yl)-acetylamino]-benzoic acid methyl ester
methyl 2-methyl-3-[2-(1,1,3-trioxo(2-hydrobenzo[d]isothiazol-2-yl))acetylamino]benzoate
methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}-2-methylbenzoate

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

BAS 06741004 [DBID]
ZINC00802904 [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: 1.640
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.37
ACD/KOC (pH 5.5): 198.35
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.37
ACD/KOC (pH 7.4): 198.35
Polar Surface Area: 118 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 265.4±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  34.03
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.432 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 :   5.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.638E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0016
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6533
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 12.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9722 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.842 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    :  195.5
      Log Koc:  2.291 

 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 = 0.179 (BCF = 1.51)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+010  hours   (9.445E+008 days)
    Half-Life from Model Lake : 2.473E+011  hours   (1.03E+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       0.0452          11.7         1000       
   Water     39.3            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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