ChemSpider 2D Image | 4-[Bis(2-methoxyethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide | C21H24ClN3O5S2

4-[Bis(2-methoxyethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide

  • Molecular FormulaC21H24ClN3O5S2
  • Average mass498.015 Da
  • Monoisotopic mass497.084595 Da
  • ChemSpider ID1615435

More details:

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

4-[Bis(2-methoxyethyl)sulfamoyl]-N-(7-chlor-4-methyl-1,3-benzothiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-[Bis(2-methoxyethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide [ACD/IUPAC Name]
4-[Bis(2-méthoxyéthyl)sulfamoyl]-N-(7-chloro-4-méthyl-1,3-benzothiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[bis(2-methoxyethyl)amino]sulfonyl]-N-(7-chloro-4-methyl-2-benzothiazolyl)- [ACD/Index Name]
4-(N,N-bis(2-methoxyethyl)sulfamoyl)-N-(7-chloro-4-methylbenzo[d]thiazol-2-yl)benzamide
862807-50-9 [RN]

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

ZINC02723880 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 126.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 971.63
    ACD/KOC (pH 5.5): 4781.89
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 755.43
    ACD/KOC (pH 7.4): 3717.88
    Polar Surface Area: 134 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 357.6±3.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-016  (Modified Grain method)
    Subcooled liquid VP: 6.44E-013 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):  1.071
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -18.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1019
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3445
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6481
 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):  8.59E-011 Pa (6.44E-013 mm Hg)
  Log Koa (Koawin est  ): 21.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  1.98E+009 
   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 =  87.3523 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 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    :  7361
      Log Koc:  3.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.859 (BCF = 72.27)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.064E+017  hours   (8.6E+015 days)
    Half-Life from Model Lake : 2.252E+018  hours   (9.382E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.61e-008       2.94         1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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