ChemSpider 2D Image | 4,6,8-Trimethyl-2-{[2-(4-morpholinyl)ethyl]sulfanyl}quinoline | C18H24N2OS

4,6,8-Trimethyl-2-{[2-(4-morpholinyl)ethyl]sulfanyl}quinoline

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID20520209

More details:

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

4,6,8-Trimethyl-2-{[2-(4-morpholinyl)ethyl]sulfanyl}chinolin [German] [ACD/IUPAC Name]
4,6,8-Triméthyl-2-{[2-(4-morpholinyl)éthyl]sulfanyl}quinoléine [French] [ACD/IUPAC Name]
4,6,8-Trimethyl-2-{[2-(4-morpholinyl)ethyl]sulfanyl}quinoline [ACD/IUPAC Name]
4,6,8-Trimethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}quinoline
Quinoline, 4,6,8-trimethyl-2-[[2-(4-morpholinyl)ethyl]thio]- [ACD/Index Name]
2-(4-morpholinyl)ethyl 4,6,8-trimethyl-2-quinolinyl sulfide
4-(2-((4,6,8-trimethylquinolin-2-yl)thio)ethyl)morpholine
4,6,8-trimethyl-2-(2-morpholin-4-ylethylthio)quinoline
4,6,8-trimethyl-2-{[2-(4-morpholinyl)ethyl]thio}quinoline
4-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylethyl]morpholine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.6±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 95.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 104.69
    ACD/KOC (pH 5.5): 558.76
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 681.61
    ACD/KOC (pH 7.4): 3637.97
    Polar Surface Area: 51 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 270.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  28.57
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2083
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0118  (months      )
   Biowin4 (Primary Survey Model) :   2.8878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3257
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0160 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.282 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.357E+004
      Log Koc:  4.639 

 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 = 2.496 (BCF = 313.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+008  hours   (9.175E+006 days)
    Half-Life from Model Lake : 2.402E+009  hours   (1.001E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       4.52e-005       0.876        1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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