ChemSpider 2D Image | 2-[(6-Chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide | C15H12Cl2N4OS

2-[(6-Chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

  • Molecular FormulaC15H12Cl2N4OS
  • Average mass367.253 Da
  • Monoisotopic mass366.010895 Da
  • ChemSpider ID1542386

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

2-[(6-Chlor-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chlor-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chloro-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)thio]-N-(3-chloro-2-methylphenyl)- [ACD/Index Name]
849016-52-0 [RN]
AC1M1D9Q
AGN-PC-0KBI74
CHEMBL1576051
HMS2955G05
MLS001141164
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05249092 [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: 1.716
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 999.82
    ACD/KOC (pH 5.5): 4840.29
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 291.77
    ACD/KOC (pH 7.4): 1412.53
    Polar Surface Area: 96 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 79.9±5.0 dyne/cm
    Molar Volume: 238.6±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  16.55
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.431E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -16.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8453  (months      )
   Biowin4 (Primary Survey Model) :   3.1241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3593
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 19.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  6.56E+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 =  48.7720 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 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    :  8557
      Log Koc:  3.932 

 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 = 1.526 (BCF = 33.56)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+015  hours   (6.585E+013 days)
    Half-Life from Model Lake : 1.724E+016  hours   (7.183E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       3.79e-007       5.26         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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