ChemSpider 2D Image | acetamide, N-cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylthio)- | C14H18N4OS

acetamide, N-cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylthio)-

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID2261627

More details:






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

Acetamide, N-cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylthio)- [ACD/Index Name]
acetamide, N-cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylthio)-
N-Cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
728032-26-6 [RN]
N-cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
N-cyclohexyl-2-(3H-imidazo[4,5-b]pyridin-2-ylthio)acetamide
N-cyclohexyl-2-imidazo[5,4-b]pyridin-2-ylthioacetamide

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

A3873/0164602 [DBID]
BAS 12238952 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.69
ACD/KOC (pH 5.5): 258.37
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.93
ACD/KOC (pH 7.4): 246.52
Polar Surface Area: 96 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 221.0±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):  566.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  228.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8195
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5527
 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):  7.25E-008 Pa (5.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  8.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.0627 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  1743
      Log Koc:  3.241 

 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 = 0.910 (BCF = 8.135)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+014  hours   (4.902E+012 days)
    Half-Life from Model Lake : 1.284E+015  hours   (5.348E+013 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       2.1e-007        1.12         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




                    

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