ChemSpider 2D Image | N-(4-{[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]sulfamoyl}phenyl)acetamide | C21H18N4O3S

N-(4-{[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID1088319

More details:

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

Acetamide, N-[4-[[(3-imidazo[1,2-a]pyridin-2-ylphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[3-(Imidazo[1,2-a]pyridin-2-yl)phényl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
537021-04-8 [RN]
MFCD03618256 [MDL number]
N-(4-((3-IMIDAZO(1,2-A)PYRIDIN-2-YLANILINO)SULFONYL)PHENYL)ACETAMIDE
N-(4-{[(3-imidazo[1,2-a]pyridin-2-ylphenyl)amino]sulfonyl}phenyl)acetamide
N-[4-(3-Imidazo[1,2-a]pyridin-2-yl-phenylsulfamoyl)-phenyl]-acetamide
N-[4-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)sulfamoyl]phenyl]acetamide
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    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: 1.680
    Molar Refractivity: 112.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 3.92
    ACD/KOC (pH 5.5): 44.51
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 25.26
    ACD/KOC (pH 7.4): 286.71
    Polar Surface Area: 101 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 298.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 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):  1.135
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -17.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.4821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2467  (months      )
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2632
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0520
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 21.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  6.52E+008 
   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 = 139.4044 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 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    :  3.656E+004
      Log Koc:  4.563 

 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 = 2.357 (BCF = 227.7)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+016  hours   (5.719E+014 days)
    Half-Life from Model Lake : 1.497E+017  hours   (6.239E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       3.19e-006       1.84         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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