ChemSpider 2D Image | 3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide | C14H13N3O4S2

3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID1100313

More details:






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

1,2-Benzisothiazole-2(3H)-propanamide, N-(4-methyl-2-thiazolyl)-3-oxo-, 1,1-dioxide [ACD/Index Name]
3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
N-(4-Méthyl-1,3-thiazol-2-yl)-3-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)propanamide [French] [ACD/IUPAC Name]
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(4-methylthiazol-2-yl)propanamide
663169-14-0 [RN]
FYSSZJRKZMCISX-UHFFFAOYSA-N
MFCD04210003
N-(4-methyl-1,3-thiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000048219 [DBID]
SMR000073497 [DBID]
ZINC01139679 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.85
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.32
Polar Surface Area: 133 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 226.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  18.51
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.819E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.7837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0253
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5287
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  843 
   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 =  33.2242 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.863 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    :  400.3
      Log Koc:  2.602 

 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 = 0.621 (BCF = 4.178)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+012  hours   (1.223E+011 days)
    Half-Life from Model Lake : 3.201E+013  hours   (1.334E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.87e-005       7.73         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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