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Search term: MF = 'C_{15}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | Methyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]benzoate | C15H12N2O4S

Methyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]benzoate

  • Molecular FormulaC15H12N2O4S
  • Average mass316.332 Da
  • Monoisotopic mass316.051788 Da
  • ChemSpider ID595955

More details:

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

101187-51-3 [RN]
2-[(1,1-Dioxydo-1,2-benzothiazol-3-yl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-, methyl ester [ACD/Index Name]
methyl 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]benzoate
Methyl 2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]benzoat [German] [ACD/IUPAC Name]
2-(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-ylamino)-benzoic acid methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-((1,1-dioxidobenzo[d]isothiazol-3(2H)-ylidene)amino)benzoate
methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0810/0037911 [DBID]
BAS 00829306 [DBID]
BIM-0007319.P001 [DBID]
CBMicro_007062 [DBID]
ZINC00050520 [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: 513.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.3±30.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.74
    ACD/KOC (pH 5.5): 610.75
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.74
    ACD/KOC (pH 7.4): 610.75
    Polar Surface Area: 93 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 221.2±7.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-007 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):  574.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.6658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0232
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1129
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  0.00457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8410 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1289
      Log Koc:  3.110 

 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 = 0.413 (BCF = 2.586)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+007  hours   (1.199E+006 days)
    Half-Life from Model Lake : 3.138E+008  hours   (1.308E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00209         17.3         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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