ChemSpider 2D Image | 2-[(Diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl 4-methoxybenzoate | C26H27N3O5S

2-[(Diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl 4-methoxybenzoate

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID1051881

More details:

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

2-[(Diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl 4-methoxybenzoate [ACD/IUPAC Name]
2-[(Diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]phenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-[(diéthylamino)méthyl]-4-[(1,1-dioxydo-1,2-benzothiazol-3-yl)amino]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-[(diethylamino)methyl]-4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]phenyl ester [ACD/Index Name]
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methoxybenzoate
2-((diethylamino)methyl)-4-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl 4-methoxybenzoate
340265-75-0 [RN]
4-methoxy-benzoic acid 2-diethylaminomethyl-4-(1,1-dioxo-1H-1λ6-benzo[d]isothiazol-3-ylamino)-phenyl ester
CHEMBL399302
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL399302/

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

A1971/0082887 [DBID]
ChemDiv1_011925 [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: 679.9±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: 365.0±34.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 135.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.92
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 2.95
    ACD/KOC (pH 7.4): 20.09
    Polar Surface Area: 106 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 384.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.8428
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3796
   Biowin2 (Non-Linear Model)     :   0.1416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8008  (months      )
   Biowin4 (Primary Survey Model) :   3.0453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3251
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4105
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  2.37E+004 
   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 = 191.6015 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 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    :  2.826E+005
      Log Koc:  5.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.709E-002  L/mol-sec
  Kb Half-Life at pH 8:     216.313  days   
  Kb Half-Life at pH 7:       5.922  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.978 (BCF = 95.11)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+012  hours   (7.094E+010 days)
    Half-Life from Model Lake : 1.857E+013  hours   (7.739E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000374        1.34         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.76            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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