ChemSpider 2D Image | 2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tetramethyl-1(2H)-quinolinyl)ethanone | C19H23N3OS

2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tetramethyl-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC19H23N3OS
  • Average mass341.470 Da
  • Monoisotopic mass341.156189 Da
  • ChemSpider ID612720

More details:

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

2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tetramethyl-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-[(1-Méthyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tétraméthyl-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tetramethyl-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,2,4,7-tetramethylquinolin-1(2H)-yl)ethanone
Ethanone, 2-[(1-methyl-1H-imidazol-2-yl)thio]-1-(2,2,4,7-tetramethyl-1(2H)-quinolinyl)- [ACD/Index Name]
2-(1-Methyl-1H-imidazol-2-ylsulfanyl)-1-(2,2,4,7-tetramethyl-2H-quinolin-1-yl)-ethanone
2-(1-methylimidazol-2-yl)sulfanyl-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone
2,2,4,7-tetramethyl-1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-1,2-dihydroquinoline
371225-08-0 [RN]
quinoline, 1,2-dihydro-2,2,4,7-tetramethyl-1-[[(1-methyl-1H-imidazol-2-yl)thio]acetyl]-

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

BAS 03787339 [DBID]
ChemDiv2_003954 [DBID]
EU-0046280 [DBID]
MLS000112802 [DBID]
SMR000108711 [DBID]
ZINC00085323 [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: 564.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 793.56
    ACD/KOC (pH 5.5): 3881.45
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 993.46
    ACD/KOC (pH 7.4): 4859.19
    Polar Surface Area: 63 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 292.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  0.9641
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6659
   Biowin2 (Non-Linear Model)     :   0.4268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2808
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.1065 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.274 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8922
      Log Koc:  3.950 

 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 = 2.780 (BCF = 602.2)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.319E+008  hours   (1.383E+007 days)
    Half-Life from Model Lake :  3.62E+009  hours   (1.509E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00105         0.61         1000       
   Water     7.91            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.18            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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