ChemSpider 2D Image | N-[6-(Methylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide | C14H12N4O3S2

N-[6-(Methylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide

  • Molecular FormulaC14H12N4O3S2
  • Average mass348.400 Da
  • Monoisotopic mass348.035095 Da
  • ChemSpider ID1602253

More details:

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

3-Pyridinecarboxamide, N-[6-[(methylamino)sulfonyl]-2-benzothiazolyl]- [ACD/Index Name]
N-[6-(Methylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamid [German] [ACD/IUPAC Name]
N-[6-(Methylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide [ACD/IUPAC Name]
N-[6-(Méthylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide [French] [ACD/IUPAC Name]
865592-06-9 [RN]
N-(6-Methylsulfamoyl-benzothiazol-2-yl)-nicotinamide
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
N-{6-[(methylamino)sulfonyl]benzothiazol-2-yl}-3-pyridylcarboxamide

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

ZINC02694824 [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: 1.698
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.36
    ACD/KOC (pH 5.5): 129.10
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.49
    ACD/KOC (pH 7.4): 30.14
    Polar Surface Area: 138 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 76.9±3.0 dyne/cm
    Molar Volume: 228.9±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  510.6
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -18.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.2921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1609  (months      )
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1617
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  5.98E+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 =   4.3336 E-12 cm3/molecule-sec
      Half-Life =     2.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.618 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    :  1.754E+004
      Log Koc:  4.244 

 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 = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.722E+016  hours   (2.384E+015 days)
    Half-Life from Model Lake : 6.242E+017  hours   (2.601E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.27e-009       59.2         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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