ChemSpider 2D Image | 1-[1-(1-Propyn-1-yl)cyclohexyl]piperidine | C14H23N

1-[1-(1-Propyn-1-yl)cyclohexyl]piperidine

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID2626608

More details:

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

1-[1-(1-Propin-1-yl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[1-(1-Propyn-1-yl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(1-Propyn-1-yl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[1-(1-propyn-1-yl)cyclohexyl]- [ACD/Index Name]
1-[1-(prop-1-yn-1-yl)cyclohexyl]piperidine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 288.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 117.1±18.4 °C
Index of Refraction: 1.521
Molar Refractivity: 64.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 17.88
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 131.86
ACD/KOC (pH 7.4): 842.77
Polar Surface Area: 3 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 212.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00416 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):  180.9
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2606
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.1887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8527
 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):  0.555 Pa (0.00416 mm Hg)
  Log Koa (Koawin est  ): 7.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-006 
       Octanol/air (Koa) model:  5.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000433 
       Octanol/air (Koa) model:  0.000418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8084 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.000314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2974
      Log Koc:  3.473 

 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 = 2.333 (BCF = 215.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.36  hours   (3.557 days)
    Half-Life from Model Lake :       1051  hours   (43.81 days)

 Removal In Wastewater Treatment:
    Total removal:              27.74  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.04  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0935          2.04         1000       
   Water     16.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.4             8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement