ChemSpider 2D Image | 2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(2-methoxyphenyl)amino]ethyl 4-methoxybenzoate | C24H22N2O6S

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(2-methoxyphenyl)amino]ethyl 4-methoxybenzoate

  • Molecular FormulaC24H22N2O6S
  • Average mass466.506 Da
  • Monoisotopic mass466.119843 Da
  • ChemSpider ID2782894

More details:

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

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(2-methoxyphenyl)amino]ethyl 4-methoxybenzoate [ACD/IUPAC Name]
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(2-methoxyphenyl)amino]ethyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-[(1,1-dioxydo-1,2-benzothiazol-3-yl)(2-méthoxyphényl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)(2-methoxyphenyl)amino]ethyl ester [ACD/Index Name]
2-((1,1-dioxidobenzo[d]isothiazol-3-yl)(2-methoxyphenyl)amino)ethyl 4-methoxybenzoate
2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)(2-methoxyphenyl)amino]ethyl 4-methoxybenzoate
2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-methoxybenzoate
425665-39-0 [RN]
4-Methoxy-benzoic acid 2-[(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-(2-methoxy-phenyl)-amino]-ethyl ester

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

ZINC08438564 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.1±34.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.03
    ACD/KOC (pH 5.5): 1268.91
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.03
    ACD/KOC (pH 7.4): 1268.91
    Polar Surface Area: 103 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 355.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.6585
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.393E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9635
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2567
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1116
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 14.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8223 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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    :  3.793E+004
      Log Koc:  4.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.252E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.750  days   
  Kb Half-Life at pH 7:       4.182  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.230 (BCF = 170)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.018E+009  hours   (2.091E+008 days)
    Half-Life from Model Lake : 5.474E+010  hours   (2.281E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0114          1.72         1000       
   Water     9.92            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  1.86            1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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