ChemSpider 2D Image | N,N-Dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide | C16H17N3O2S

N,N-Dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID633595

More details:

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

Benzenesulfonamide, N,N-dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)- [ACD/Index Name]
N,N-Dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide [ACD/IUPAC Name]
N,N-Dimethyl-4-(6-methyl-imidazo[1,2-a]pyridin-2-yl)-benzenesulfonamide
N,N-Diméthyl-4-(6-méthylimidazo[1,2-a]pyridin-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-(6-methylimidazo[1,2-a]pyridin-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
380875-29-6 [RN]
dimethyl{[4-(6-methyl(4-hydroimidazo[1,2-a]pyridin-2-yl))phenyl]sulfonyl}amine
MFCD02991662
N,N-dimethyl-4-{6-methylimidazo[1,2-a]pyridin-2-yl}benzene-1-sulfonamide

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

BAS 03302837 [DBID]
Enamine_003909 [DBID]
ZINC00133079 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 3.98
    ACD/KOC (pH 5.5): 45.55
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 43.36
    ACD/KOC (pH 7.4): 496.71
    Polar Surface Area: 63 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 248.6±7.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 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):  21.32
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6521
   Biowin2 (Non-Linear Model)     :   0.2905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1181
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4583
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1349 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.027 

 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 = 1.707 (BCF = 50.97)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+009  hours   (5.984E+007 days)
    Half-Life from Model Lake : 1.567E+010  hours   (6.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000575        3.42         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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