ChemSpider 2D Image | 1-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]-3-(4-methoxyphenoxy)-2-propanyl 4-methylbenzoate | C26H26N2O6S

1-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]-3-(4-methoxyphenoxy)-2-propanyl 4-methylbenzoate

  • Molecular FormulaC26H26N2O6S
  • Average mass494.559 Da
  • Monoisotopic mass494.151154 Da
  • ChemSpider ID2725785

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

1-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]-3-(4-methoxyphenoxy)-2-propanyl 4-methylbenzoate [ACD/IUPAC Name]
1-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]-3-(4-methoxyphenoxy)-2-propanyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 1-[(1,1-dioxydo-1,2-benzothiazol-3-yl)(méthyl)amino]-3-(4-méthoxyphénoxy)-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)methylamino]-1-[(4-methoxyphenoxy)methyl]ethyl ester [ACD/Index Name]
[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
1-((1,1-dioxidobenzo[d]isothiazol-3-yl)(methyl)amino)-3-(4-methoxyphenoxy)propan-2-yl 4-methylbenzoate
1-[(1,1-dioxido-1,2-benzothiazol-3-yl)(methyl)amino]-3-(4-methoxyphenoxy)propan-2-yl 4-methylbenzoate
2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)(methyl)amino]-1-[(4-methoxyphenoxy)methyl]ethyl 4-methylbenzoate
312502-66-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/37218005 [DBID]
ChemDiv1_011523 [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: 679.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 364.9±34.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 133.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 476.06
    ACD/KOC (pH 5.5): 2872.60
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 476.06
    ACD/KOC (pH 7.4): 2872.60
    Polar Surface Area: 103 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 386.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  0.4419
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0048
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4260
 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):  6E-009 Pa (4.5E-011 mm Hg)
  Log Koa (Koawin est  ): 16.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  500 
       Octanol/air (Koa) model:  3.3E+003 
   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 = 114.7781 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 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    :  4.665E+005
      Log Koc:  5.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.442E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.523  years  
  Kb Half-Life at pH 7:      15.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.225 (BCF = 168)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+011  hours   (4.718E+009 days)
    Half-Life from Model Lake : 1.235E+012  hours   (5.146E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00188         2.24         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.63            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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