ChemSpider 2D Image | N-[6-(tert-Butylsulfamoyl)-1,3-benzothiazol-2-yl]tetrahydrofuran-2-carboxamide | C16H21N3O4S2

N-[6-(tert-Butylsulfamoyl)-1,3-benzothiazol-2-yl]tetrahydrofuran-2-carboxamide

  • Molecular FormulaC16H21N3O4S2
  • Average mass383.486 Da
  • Monoisotopic mass383.097351 Da
  • ChemSpider ID3657516

More details:

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

2-Furancarboxamide, N-[6-[[(1,1-dimethylethyl)amino]sulfonyl]-2-benzothiazolyl]tetrahydro- [ACD/Index Name]
N-[6-(tert-Butylsulfamoyl)-1,3-benzothiazol-2-yl]tetrahydrofuran-2-carboxamide
N-{6-[(2-Methyl-2-propanyl)sulfamoyl]-1,3-benzothiazol-2-yl}tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-{6-[(2-Methyl-2-propanyl)sulfamoyl]-1,3-benzothiazol-2-yl}tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-{6-[(2-Méthyl-2-propanyl)sulfamoyl]-1,3-benzothiazol-2-yl}tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
(2R)-N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
692746-08-0 [RN]
AC1NAWGM
AGN-PC-0JZ39A
AKOS002219723
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42712921 [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: 1.629
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.79
    ACD/KOC (pH 5.5): 250.76
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.22
    ACD/KOC (pH 7.4): 225.88
    Polar Surface Area: 134 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 275.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  17.38
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.476E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -16.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2438
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0767  (months      )
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1689
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  2.41E+006 
   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 =  20.1459 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.371 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    :  5155
      Log Koc:  3.712 

 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 = 1.417 (BCF = 26.12)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.189E+014  hours   (3.412E+013 days)
    Half-Life from Model Lake : 8.934E+015  hours   (3.722E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.69e-008       12.7         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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