ChemSpider 2D Image | 4-Methyl-2-(2-piperidin-1-yl-ethylsulfanyl)-quinoline | C17H22N2S

4-Methyl-2-(2-piperidin-1-yl-ethylsulfanyl)-quinoline

  • Molecular FormulaC17H22N2S
  • Average mass286.435 Da
  • Monoisotopic mass286.150360 Da
  • ChemSpider ID755228

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

4-Methyl-2-(2-piperidin-1-yl-ethylsulfanyl)-quinoline
4-Methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}chinolin [German] [ACD/IUPAC Name]
4-Méthyl-2-{[2-(1-pipéridinyl)éthyl]sulfanyl}quinoléine [French] [ACD/IUPAC Name]
4-Methyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}quinoline [ACD/IUPAC Name]
4-Methyl-2-{[2-(piperidin-1-yl)ethyl]sulfanyl}quinoline
Quinoline, 4-methyl-2-[[2-(1-piperidinyl)ethyl]thio]- [ACD/Index Name]
483286-05-1 [RN]
4-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline
4-methyl-2-(2-piperidylethylthio)quinoline
4-methyl-2-{[2-(1-piperidinyl)ethyl]thio}quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 02617818 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 442.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±25.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 2.61
    ACD/KOC (pH 5.5): 11.28
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 104.86
    ACD/KOC (pH 7.4): 453.64
    Polar Surface Area: 41 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 249.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  11.84
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.303E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4606
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2365  (months      )
   Biowin4 (Primary Survey Model) :   3.0779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6358
 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):  0.000597 Pa (4.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6802 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+005
      Log Koc:  5.476 

 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 = 2.999 (BCF = 997.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+006  hours   (7.058E+004 days)
    Half-Life from Model Lake : 1.848E+007  hours   (7.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00275         1.68         1000       
   Water     7.11            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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