ChemSpider 2D Image | 4-(2-Cyclohexylethyl)piperidine | C13H25N

4-(2-Cyclohexylethyl)piperidine

  • Molecular FormulaC13H25N
  • Average mass195.344 Da
  • Monoisotopic mass195.198700 Da
  • ChemSpider ID9249469

More details:

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

4-(2-Cyclohexylethyl)piperidin [German] [ACD/IUPAC Name]
4-(2-Cyclohexylethyl)piperidine [ACD/IUPAC Name]
4-(2-Cyclohexyléthyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(2-cyclohexylethyl)- [ACD/Index Name]
62918-14-3 [RN]
MFCD16706700
MFCD30749520

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 271.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 117.7±16.5 °C
    Index of Refraction: 1.464
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.75
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 6.11
    Polar Surface Area: 12 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 222.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0017  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  33.43
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-005  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -2.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.7932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4655
   Biowin6 (MITI Non-Linear Model):   0.3386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0641
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 7.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  5.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.000476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3056 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 3.040 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      74.49  hours   (3.104 days)
    Half-Life from Model Lake :      929.8  hours   (38.74 days)

 Removal In Wastewater Treatment:
    Total removal:              72.85  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.06  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           2.46         1000       
   Water     19.2            360          1000       
   Soil      64.3            720          1000       
   Sediment  16.2            3.24e+003    0          
     Persistence Time: 539 hr

    Click to predict properties on the Chemicalize site


    Advertisement