ChemSpider 2D Image | 4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)methylamino]phenyl 2,4-dichlorobenzoate | C21H14Cl2N2O4S

4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)methylamino]phenyl 2,4-dichlorobenzoate

  • Molecular FormulaC21H14Cl2N2O4S
  • Average mass461.318 Da
  • Monoisotopic mass460.005127 Da
  • ChemSpider ID1049386

More details:

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

2,4-Dichlorobenzoate de 4-[(1,1-dioxydo-1,2-benzothiazol-3-yl)(méthyl)amino]phényle [French] [ACD/IUPAC Name]
339011-82-4 [RN]
4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)methylamino]phenyl 2,4-dichlorobenzoate
4-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]phenyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
4-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]phenyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)methylamino]phenyl ester [ACD/Index Name]
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]phenyl] 2,4-dichlorobenzoate
2,4-Dichloro-benzoic acid 4-[(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-methyl-amino]-phenyl ester
4-((1,1-dioxidobenzo[d]isothiazol-3-yl)(methyl)amino)phenyl 2,4-dichlorobenzoate
4-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)methylamino]phenyl 2,4-dichlorobenzoate

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

ZINC01058831 [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: 658.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.0±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 117.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 646.02
    ACD/KOC (pH 5.5): 3574.16
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 646.02
    ACD/KOC (pH 7.4): 3574.16
    Polar Surface Area: 84 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 313.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.31E-010 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):  0.1821
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3373
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9067  (months      )
   Biowin4 (Primary Survey Model) :   3.0804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2134
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9259
 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):  5.75E-008 Pa (4.31E-010 mm Hg)
  Log Koa (Koawin est  ): 12.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.2 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7093 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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    :  9.348E+004
      Log Koc:  4.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.195E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.156  days   
  Kb Half-Life at pH 7:       1.839  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.763 (BCF = 580)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.328E+006  hours   (3.47E+005 days)
    Half-Life from Model Lake : 9.085E+007  hours   (3.785E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.05            2.32         1000       
   Water     11.2            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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