ChemSpider 2D Image | N-(2-Ethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide | C16H16N4OS

N-(2-Ethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide

  • Molecular FormulaC16H16N4OS
  • Average mass312.389 Da
  • Monoisotopic mass312.104492 Da
  • ChemSpider ID1061720

More details:

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

Acetamide, N-(2-ethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylthio)- [ACD/Index Name]
N-(2-Ethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
826998-10-1 [RN]
D44
N-(2-Ethyl-phenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylthio)acetamide

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

ChemDiv3_014901 [DBID]
ZINC01076760 [DBID]
ZINC04643724 [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: 1.688
    Molar Refractivity: 88.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.11
    ACD/KOC (pH 5.5): 647.37
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 55.98
    ACD/KOC (pH 7.4): 602.91
    Polar Surface Area: 96 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 72.1±5.0 dyne/cm
    Molar Volume: 233.0±5.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.76E-011 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):  169.6
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -16.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.8631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0389
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5752
 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):  1.03E-008 Pa (7.76E-011 mm Hg)
  Log Koa (Koawin est  ): 18.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  4.3E+005 
   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 = 221.6924 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  6175
      Log Koc:  3.791 

 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 = 0.911 (BCF = 8.154)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.016E+014  hours   (2.507E+013 days)
    Half-Life from Model Lake : 6.563E+015  hours   (2.735E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.24e-007       1.16         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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