ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone | C23H27N3OS

2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID2173919

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

2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentaméthyl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
Ethanone, 2-(1H-benzimidazol-2-ylthio)-1-(3,4-dihydro-2,2,4,6,7-pentamethyl-1(2H)-quinolinyl)- [ACD/Index Name]
1-[(1H-benzimidazol-2-ylthio)acetyl]-2,2,4,6,7-pentamethyl-1,2,3,4-tetrahydroquinoline
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethanone
2-(1H-Benzoimidazol-2-ylsulfanyl)-1-(2,2,4,6,7-pentamethyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
2-benzimidazol-2-ylthio-1-(2,2,4,6,7-pentamethyl(1,2,3,4-tetrahydroquinolyl))ethan-1-one
355430-63-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0042453 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.6±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 117.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.12
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 14931.23
    ACD/KOC (pH 5.5): 32840.91
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16553.84
    ACD/KOC (pH 7.4): 36409.80
    Polar Surface Area: 74 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 60.0±5.0 dyne/cm
    Molar Volume: 317.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.03886
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.768E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7504
   Biowin2 (Non-Linear Model)     :   0.5299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   3.1263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7963
 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):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 17.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  1.07E+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 = 257.8537 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.866 Min
   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    :  9.907E+004
      Log Koc:  4.996 

 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 = 3.751 (BCF = 5635)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+010  hours   (1.432E+009 days)
    Half-Life from Model Lake : 3.749E+011  hours   (1.562E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0038          0.996        1000       
   Water     3.26            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 4.33e+003 hr

    Click to predict properties on the Chemicalize site


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