ChemSpider 2D Image | N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide | C15H14N4O3S2

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

  • Molecular FormulaC15H14N4O3S2
  • Average mass362.427 Da
  • Monoisotopic mass362.050720 Da
  • ChemSpider ID1157175

More details:

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

3-Pyridinecarboxamide, N-[6-[(dimethylamino)sulfonyl]-2-benzothiazolyl]- [ACD/Index Name]
N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamid [German] [ACD/IUPAC Name]
N-[6-(Dimethylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide [ACD/IUPAC Name]
N-[6-(Diméthylsulfamoyl)-1,3-benzothiazol-2-yl]nicotinamide [French] [ACD/IUPAC Name]
701945-74-6 [RN]
N-(6-(N,N-dimethylsulfamoyl)benzo[d]thiazol-2-yl)nicotinamide
N-(6-Dimethylsulfamoyl-benzothiazol-2-yl)-nicotinamide
N-[(2E)-6-(dimethylsulfamoyl)-1,3-benzothiazol-2(3H)-ylidene]pyridine-3-carboxamide
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
N-{6-[(dimethylamino)sulfonyl]-1,3-benzothiazol-2-yl}nicotinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000064391 [DBID]
SMR000076656 [DBID]
ZINC02198594 [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: 1.689
    Molar Refractivity: 93.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.58
    ACD/KOC (pH 5.5): 185.59
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 41.76
    Polar Surface Area: 129 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 74.3±3.0 dyne/cm
    Molar Volume: 243.9±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  277.2
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -17.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6306
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1299  (months      )
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2146
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0821
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  4.43E+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 =   5.5984 E-12 cm3/molecule-sec
      Half-Life =     1.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.927 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    :  2.105E+004
      Log Koc:  4.323 

 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 = 0.449 (BCF = 2.81)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+016  hours   (1.108E+015 days)
    Half-Life from Model Lake : 2.902E+017  hours   (1.209E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.78e-009       45.9         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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