ChemSpider 2D Image | 2-[(4-Cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide | C22H18N4OS

2-[(4-Cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC22H18N4OS
  • Average mass386.470 Da
  • Monoisotopic mass386.120117 Da
  • ChemSpider ID3516948

More details:

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

2-[(4-Cyan-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Cyano-3-méthylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)thio]-N-(3-methylphenyl)- [ACD/Index Name]
2-((4-cyano-3-methylbenzo[4,5]imidazo[1,2-a]pyridin-1-yl)thio)-N-(m-tolyl)acetamide
2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl}sulfanyl)-N-(3-methylphenyl)acetamide
2-(4-cyano-3-methyl(10-hydropyridino[1,6-a]benzimidazolylthio))-N-(3-methylphenyl)acetamide
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)thio]-N-(3-methylphenyl)acetamide
2-[(4-cyano-3-methyl-pyrido[1,2-a]benzimidazol-1-yl)thio]-N-(m-tolyl)acetamide
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    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: 1.686
    Molar Refractivity: 114.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1194.35
    ACD/KOC (pH 5.5): 5548.07
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1195.01
    ACD/KOC (pH 7.4): 5551.11
    Polar Surface Area: 95 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 299.6±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  0.01021
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -15.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1900
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0588  (months      )
   Biowin4 (Primary Survey Model) :   3.2933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0330
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3082
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 20.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  1.93E+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 =  42.2093 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.041 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    :  3.626E+004
      Log Koc:  4.559 

 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 = 3.074 (BCF = 1186)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.66E+014  hours   (1.942E+013 days)
    Half-Life from Model Lake : 5.084E+015  hours   (2.118E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       1.31e-005       6.08         1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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