ChemSpider 2D Image | 3-{1-[3-(1-Cyclohexen-1-yl)-2-propyn-1-yl]-2-piperidinyl}pyridine | C19H24N2

3-{1-[3-(1-Cyclohexen-1-yl)-2-propyn-1-yl]-2-piperidinyl}pyridine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID4053342

More details:

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

3-{1-[3-(1-Cyclohexen-1-yl)-2-propin-1-yl]-2-piperidinyl}pyridin [German] [ACD/IUPAC Name]
3-{1-[3-(1-Cyclohexen-1-yl)-2-propyn-1-yl]-2-piperidinyl}pyridine [ACD/IUPAC Name]
3-{1-[3-(1-Cyclohexén-1-yl)-2-propyn-1-yl]-2-pipéridinyl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[1-[3-(1-cyclohexen-1-yl)-2-propyn-1-yl]-2-piperidinyl]- [ACD/Index Name]
1-(3-Cyclohex-1-enyl-prop-2-ynyl)-1,2,3,4,5,6-hexahydro-[2,3']bipyridinyl
3-[1-(3-cyclohex-1-enylprop-2-ynyl)-2-piperidyl]pyridine
3-[1-[3-(cyclohexen-1-yl)prop-2-ynyl]piperidin-2-yl]pyridine
3-{1-[3-(cyclohex-1-en-1-yl)prop-2-yn-1-yl]piperidin-2-yl}pyridine
864819-26-1 [RN]

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

A3971/0169275 [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: 422.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.6±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 86.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 5.96
    ACD/KOC (pH 5.5): 30.42
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 295.03
    ACD/KOC (pH 7.4): 1506.89
    Polar Surface Area: 16 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 258.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  532.1
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.098E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2542
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0039
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9540
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 11.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.7226 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.281E+005
      Log Koc:  5.798 

 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 = 2.712 (BCF = 515.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.372E+005  hours   (3.072E+004 days)
    Half-Life from Model Lake : 8.042E+006  hours   (3.351E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00488         0.795        1000       
   Water     8.83            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.4             1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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