ChemSpider 2D Image | 2-{[(2,5-Dimethylphenyl)sulfonyl]amino}-N-isopropyl-1,3-benzothiazole-6-sulfonamide | C18H21N3O4S3

2-{[(2,5-Dimethylphenyl)sulfonyl]amino}-N-isopropyl-1,3-benzothiazole-6-sulfonamide

  • Molecular FormulaC18H21N3O4S3
  • Average mass439.572 Da
  • Monoisotopic mass439.069427 Da
  • ChemSpider ID1315535

More details:

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

2-{[(2,5-Dimethylphenyl)sulfonyl]amino}-N-isopropyl-1,3-benzothiazol-6-sulfonamid [German] [ACD/IUPAC Name]
2-{[(2,5-Dimethylphenyl)sulfonyl]amino}-N-isopropyl-1,3-benzothiazole-6-sulfonamide [ACD/IUPAC Name]
2-{[(2,5-Diméthylphényl)sulfonyl]amino}-N-isopropyl-1,3-benzothiazole-6-sulfonamide [French] [ACD/IUPAC Name]
6-Benzothiazolesulfonamide, 2-[[(2,5-dimethylphenyl)sulfonyl]amino]-N-(1-methylethyl)- [ACD/Index Name]
[(2,5-dimethylphenyl)sulfonyl](6-{[(methylethyl)amino]sulfonyl}benzothiazol-2-yl)amine
2-[(2,5-dimethylphenyl)sulfonylamino]-N-propan-2-yl-1,3-benzothiazole-6-sulfonamide
773152-70-8 [RN]

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

ZINC01917495 [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: 629.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 423.83
ACD/KOC (pH 5.5): 2596.57
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 76.53
ACD/KOC (pH 7.4): 468.87
Polar Surface Area: 150 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 311.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  1.312
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6476
   Biowin2 (Non-Linear Model)     :   0.1112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0781  (months      )
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5132
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8050
 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):  4.92E-009 Pa (3.69E-011 mm Hg)
  Log Koa (Koawin est  ): 16.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  610 
       Octanol/air (Koa) model:  4.49E+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 =  28.9424 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.435 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    :  3.97E+005
      Log Koc:  5.599 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+011  hours   (8.567E+009 days)
    Half-Life from Model Lake : 2.243E+012  hours   (9.346E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00125         8.87         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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