ChemSpider 2D Image | 6-Chloro-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-2(1H)-quinolinone | C23H16ClN3OS

6-Chloro-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC23H16ClN3OS
  • Average mass417.911 Da
  • Monoisotopic mass417.070251 Da
  • ChemSpider ID12516578

More details:

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

2(1H)-Quinolinone, 6-chloro-3-[(5-methyl-1H-benzimidazol-2-yl)thio]-4-phenyl- [ACD/Index Name]
6-Chlor-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-3-[(5-méthyl-1H-benzimidazol-2-yl)sulfanyl]-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-Chloro-3-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-4-phenyl-1H-quinolin-2-one
6-chloro-3-(5-methylbenzimidazol-2-ylthio)-4-phenylhydroquinolin-2-one
6-chloro-3-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenylquinolin-2(1H)-one
6-chloro-3-[(5-methyl-1H-benzimidazol-2-yl)thio]-4-phenylquinolin-2(1H)-one
6-chloro-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
905165-25-5 [RN]
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    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: 1.771
    Molar Refractivity: 118.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.88
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10641.65
    ACD/KOC (pH 5.5): 25885.74
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11387.48
    ACD/KOC (pH 7.4): 27699.96
    Polar Surface Area: 83 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 78.1±5.0 dyne/cm
    Molar Volume: 283.7±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-017  (Modified Grain method)
    Subcooled liquid VP: 8.76E-014 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):  0.1101
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7591
   Biowin2 (Non-Linear Model)     :   0.5315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9620  (months      )
   Biowin4 (Primary Survey Model) :   3.2212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2665
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3374
 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):  1.17E-011 Pa (8.76E-014 mm Hg)
  Log Koa (Koawin est  ): 20.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+005 
       Octanol/air (Koa) model:  5.98E+007 
   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 = 180.3269 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  3.606E+005
      Log Koc:  5.557 

 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 = 3.207 (BCF = 1610)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+014  hours   (4.226E+012 days)
    Half-Life from Model Lake : 1.107E+015  hours   (4.611E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00102         0.618        1000       
   Water     6.08            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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