ChemSpider 2D Image | 1-(1-Allylcyclohexyl)piperidine | C14H25N

1-(1-Allylcyclohexyl)piperidine

  • Molecular FormulaC14H25N
  • Average mass207.355 Da
  • Monoisotopic mass207.198700 Da
  • ChemSpider ID174990

More details:






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

1-(1-Allylcyclohexyl)piperidin [German] [ACD/IUPAC Name]
1-(1-Allylcyclohexyl)piperidine [ACD/IUPAC Name]
1-(1-Allylcyclohexyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[1-(2-propen-1-yl)cyclohexyl]- [ACD/Index Name]
(Allyl-1 cyclohexyl)-N piperidine [French]
7418-80-6 [RN]
Piperidine, 1-(1-allylcyclohexyl)-
PIPERIDINE,1-(1-ALLYLCYCLOHEXYL)-

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

BRN 1240557 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 273.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 108.9±15.6 °C
Index of Refraction: 1.497
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 28.55
Polar Surface Area: 3 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00385  (Modified Grain method)
    Subcooled liquid VP: 0.00809 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):  56.55
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2596
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.2648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9677
 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):  1.08 Pa (0.00809 mm Hg)
  Log Koa (Koawin est  ): 6.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1213 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000161 (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 = 2.779 (BCF = 601.4)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.554  hours
    Half-Life from Model Lake :      214.1  hours   (8.919 days)

 Removal In Wastewater Treatment:
    Total removal:              58.55  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.72  percent
    Total to Air:                2.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           1.87         1000       
   Water     11.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  9.11            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement