ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanamide | C17H15ClN2O4S

N-(3-Chloro-4-methylphenyl)-3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanamide

  • Molecular FormulaC17H15ClN2O4S
  • Average mass378.830 Da
  • Monoisotopic mass378.044098 Da
  • ChemSpider ID1103883

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

1,2-Benzisothiazole-2(3H)-propanamide, N-(3-chloro-4-methylphenyl)-3-oxo-, 1,1-dioxide [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-3-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)propanamide [French] [ACD/IUPAC Name]
663167-68-8 [RN]
AC1LQ2EV
AGN-PC-0K3K71
AKOS000457394
CBKinase1_003459
CBKinase1_015859
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01144922 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.42
    ACD/KOC (pH 5.5): 600.20
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.42
    ACD/KOC (pH 7.4): 600.21
    Polar Surface Area: 92 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 255.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  2.17
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6496
   Biowin2 (Non-Linear Model)     :   0.2464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0263  (months      )
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0843
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1219
 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):  8.93E-009 Pa (6.7E-011 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  336 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0196 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.055 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    :  1221
      Log Koc:  3.087 

 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 = 1.310 (BCF = 20.41)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+009  hours   (1.221E+008 days)
    Half-Life from Model Lake : 3.196E+010  hours   (1.332E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0372          6.11         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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