ChemSpider 2D Image | 4,6-Dimethyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}nicotinonitrile | C15H21N3S

4,6-Dimethyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}nicotinonitrile

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID633511

More details:

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

3-Pyridinecarbonitrile, 4,6-dimethyl-2-[[2-(1-piperidinyl)ethyl]thio]- [ACD/Index Name]
4,6-Dimethyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}nicotinonitril [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-{[2-(1-piperidinyl)ethyl]sulfanyl}nicotinonitrile [ACD/IUPAC Name]
4,6-Diméthyl-2-{[2-(1-pipéridinyl)éthyl]sulfanyl}nicotinonitrile [French] [ACD/IUPAC Name]
4,6-Dimethyl-2-{[2-(piperidin-1-yl)ethyl]sulfanyl}nicotinonitrile
311333-17-2 [RN]
4,6-dimethyl-2-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonitrile
4,6-dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
4,6-dimethyl-2-{[2-(piperidin-1-yl)ethyl]sulfanyl}pyridine-3-carbonitrile

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

A1168/0054381 [DBID]
TimTec1_001979 [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: 426.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.02
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 9.78
    ACD/KOC (pH 7.4): 90.09
    Polar Surface Area: 65 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 241.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  85.86
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  918.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -8.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8895  (months      )
   Biowin4 (Primary Survey Model) :   2.9414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9848
 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):  0.00121 Pa (9.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0825 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3945 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.641E+004
      Log Koc:  4.422 

 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 = 2.041 (BCF = 109.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+007  hours   (6.336E+005 days)
    Half-Life from Model Lake : 1.659E+008  hours   (6.912E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000339        2.24         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.914           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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