ChemSpider 2D Image | 3-[(2S)-1-(2-Hexyn-1-yl)-2-piperidinyl]pyridine | C16H22N2

3-[(2S)-1-(2-Hexyn-1-yl)-2-piperidinyl]pyridine

  • Molecular FormulaC16H22N2
  • Average mass242.359 Da
  • Monoisotopic mass242.178299 Da
  • ChemSpider ID4455469

  • defined stereocentres - 1 of 1 defined stereocentres

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

3-[(2S)-1-(2-Hexin-1-yl)-2-piperidinyl]pyridin [German] [ACD/IUPAC Name]
3-[(2S)-1-(2-Hexyn-1-yl)-2-piperidinyl]pyridine [ACD/IUPAC Name]
3-[(2S)-1-(2-Hexyn-1-yl)-2-pipéridinyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[(2S)-1-(2-hexyn-1-yl)-2-piperidinyl]- [ACD/Index Name]
1072878-11-5 [RN]
1-Hex-2-ynyl-1,2,3,4,5,6-hexahydro-[2,3']bipyridinyl
3-((2S)-1-hex-2-ynyl-2-piperidyl)pyridine
3-[(2S)-1-(hex-2-yn-1-yl)piperidin-2-yl]pyridine
3-[(2S)-1-hex-2-ynylpiperidin-2-yl]pyridine
AC1NRMGS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3700/0156944 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 362.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.9±26.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 2.70
    ACD/KOC (pH 5.5): 21.70
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 97.09
    ACD/KOC (pH 7.4): 779.72
    Polar Surface Area: 16 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 241.8±3.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  9252
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1950.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2723
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1946  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4280
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 10.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1438 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.797E+004
      Log Koc:  4.991 

 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 = 1.787 (BCF = 61.17)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.936E+005  hours   (3.723E+004 days)
    Half-Life from Model Lake : 9.749E+006  hours   (4.062E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00463         1.81         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.45            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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