ChemSpider 2D Image | 1-Cyclohexyl-4-piperidinemethanamine | C12H24N2

1-Cyclohexyl-4-piperidinemethanamine

  • Molecular FormulaC12H24N2
  • Average mass196.332 Da
  • Monoisotopic mass196.193954 Da
  • ChemSpider ID12950421

More details:

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

(1-Cyclohexyl-4-piperidinyl)methanamine
1-(1-Cyclohexyl-4-piperidinyl)methanamin [German] [ACD/IUPAC Name]
1-(1-Cyclohexyl-4-piperidinyl)methanamine [ACD/IUPAC Name]
1-(1-Cyclohexyl-4-pipéridinyl)méthanamine [French] [ACD/IUPAC Name]
1-(1-cyclohexylpiperidin-4-yl)methanamine
132740-53-5 [RN]
1-Cyclohexyl-4-piperidinemethanamine
4-Piperidinemethanamine, 1-cyclohexyl- [ACD/Index Name]
(1-cyclohexyl-4-piperidyl)methylamine
(1-cyclohexylpiperidin-4-yl)methanamine
More...

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

MFCD06800483 [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: 269.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 110.9±13.6 °C
    Index of Refraction: 1.510
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 202.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00363 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):  2716
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -6.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.2906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0367
 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):  0.484 Pa (0.00363 mm Hg)
  Log Koa (Koawin est  ): 9.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-006 
       Octanol/air (Koa) model:  0.000268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000224 
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8492 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1250
      Log Koc:  3.097 

 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 = 1.314 (BCF = 20.61)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.774E+004  hours   (3656 days)
    Half-Life from Model Lake : 9.573E+005  hours   (3.989E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0383          1.61         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement