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Search term: MF = 'C_{21}H_{21}N_{3}OS'
ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)ethanone | C21H21N3OS

2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC21H21N3OS
  • Average mass363.476 Da
  • Monoisotopic mass363.140533 Da
  • ChemSpider ID1100854

More details:

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

2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4-trimethyl-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4-triméthyl-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 2-(1H-benzimidazol-2-ylthio)-1-(2,2,4-trimethyl-1(2H)-quinolinyl)- [ACD/Index Name]
1-[(1H-benzimidazol-2-ylthio)acetyl]-2,2,4-trimethyl-1,2-dihydroquinoline
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2,4-trimethylquinolin-1(2H)-yl)ethanone
2-(1H-Benzoimidazol-2-ylsulfanyl)-1-(2,2,4-trimethyl-2H-quinolin-1-yl)-ethanone
2-benzimidazol-2-ylthio-1-(2,2,4-trimethyl(1,2-dihydroquinolyl))ethan-1-one
quinoline, 1-[(1H-benzimidazol-2-ylthio)acetyl]-1,2-dihydro-2,2,4-trimethyl-

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

BAS 02232916 [DBID]
ChemDiv1_010061 [DBID]
EU-0044959 [DBID]
ZINC01140489 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.6±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1488.83
ACD/KOC (pH 5.5): 6315.69
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1641.52
ACD/KOC (pH 7.4): 6963.40
Polar Surface Area: 74 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 278.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-013  (Modified Grain method)
    Subcooled liquid VP: 9.38E-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):  0.6047
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.2342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.3753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1157
 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):  1.25E-008 Pa (9.38E-011 mm Hg)
  Log Koa (Koawin est  ): 16.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  1.77E+004 
   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 = 304.5079 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.290 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  3.7E+004
      Log Koc:  4.568 

 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 = 2.842 (BCF = 695.6)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.268E+010  hours   (3.445E+009 days)
    Half-Life from Model Lake :  9.02E+011  hours   (3.758E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000912        0.594        1000       
   Water     7.68            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.55            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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