ChemSpider 2D Image | 3-[1-(1-Piperidinyl)cyclohexyl]aniline | C17H26N2

3-[1-(1-Piperidinyl)cyclohexyl]aniline

  • Molecular FormulaC17H26N2
  • Average mass258.402 Da
  • Monoisotopic mass258.209595 Da
  • ChemSpider ID8213719

More details:






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

3-[1-(1-Piperidinyl)cyclohexyl]anilin [German] [ACD/IUPAC Name]
3-[1-(1-Piperidinyl)cyclohexyl]aniline [ACD/IUPAC Name]
3-[1-(1-Pipéridinyl)cyclohexyl]aniline [French] [ACD/IUPAC Name]
3-[1-(piperidin-1-yl)cyclohexyl]aniline
Benzenamine, 3-[1-(1-piperidinyl)cyclohexyl]- [ACD/Index Name]
3-(1-(Piperidin-1-yl)cyclohexyl)aniline
3-(1-piperidin-1-ylcyclohexyl)aniline
3-(1-Piperidin-1-yl-cyclohexyl)-phenylamine
3-(piperidylcyclohexyl)phenylamine
3-[1-(1-piperidyl)cyclohexyl]aniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 179.0±19.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.75
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 43.67
    ACD/KOC (pH 7.4): 327.78
    Polar Surface Area: 29 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 242.5±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) =  3.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  377.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
        Subcooled liquid VP: 2.85E-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):  87.65
           log Kow used: 3.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  390.54 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.95E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.332E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.97  (KowWin est)
      Log Kaw used:  -7.098  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.068
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0016
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0262  (months      )
       Biowin4 (Primary Survey Model) :   2.9251  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0014
       Biowin6 (MITI Non-Linear Model):   0.0229
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4327
     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):  0.0038 Pa (2.85E-005 mm Hg)
      Log Koa (Koawin est  ): 11.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000789 
           Octanol/air (Koa) model:  0.0287 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0277 
           Mackay model           :  0.0594 
           Octanol/air (Koa) model:  0.697 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 298.6724 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.784 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5334
          Log Koc:  3.727 
    
     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 = 2.359 (BCF = 228.4)
           log Kow used: 3.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.827E+005  hours   (2.011E+004 days)
        Half-Life from Model Lake : 5.265E+006  hours   (2.194E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.71  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.40  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       0.00679         0.859        1000       
       Water     9.91            1.44e+003    1000       
       Soil      87.3            2.88e+003    1000       
       Sediment  2.76            1.3e+004     0          
         Persistence Time: 2.41e+003 hr
    
    
    
    
                        

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