ChemSpider 2D Image | 1-(cyclohexylcarbonyl)-4-piperidinamine | C12H22N2O

1-(cyclohexylcarbonyl)-4-piperidinamine

  • Molecular FormulaC12H22N2O
  • Average mass210.316 Da
  • Monoisotopic mass210.173218 Da
  • ChemSpider ID11856813

More details:






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

(4-Amino-1-piperidinyl)(cyclohexyl)methanon [German] [ACD/IUPAC Name]
(4-Amino-1-piperidinyl)(cyclohexyl)methanone [ACD/IUPAC Name]
(4-Amino-1-pipéridinyl)(cyclohexyl)méthanone [French] [ACD/IUPAC Name]
1-(cyclohexylcarbonyl)-4-piperidinamine
1-(cyclohexylcarbonyl)piperidin-4-amine
Methanone, (4-amino-1-piperidinyl)cyclohexyl- [ACD/Index Name]
MFCD09044156 [MDL number]
(4-aminopiperidin-1-yl)(cyclohexyl)methanone
1-cyclohexanecarbonylpiperidin-4-amine
565453-24-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 365.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.6±25.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.26
    Polar Surface Area: 46 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 198.8±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) =  1.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  337.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  104.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.47E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000267 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):  1661
           log Kow used: 1.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6782e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.447E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.60  (KowWin est)
      Log Kaw used:  -9.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.971
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0114
       Biowin2 (Non-Linear Model)     :   0.9786
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7046  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7930  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4488
       Biowin6 (MITI Non-Linear Model):   0.2545
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5557
     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):  0.0356 Pa (0.000267 mm Hg)
      Log Koa (Koawin est  ): 10.971
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.43E-005 
           Octanol/air (Koa) model:  0.023 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00303 
           Mackay model           :  0.0067 
           Octanol/air (Koa) model:  0.648 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.9434 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.411 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00487 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2022
          Log Koc:  3.306 
    
     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 = 0.533 (BCF = 3.41)
           log Kow used: 1.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.164E+007  hours   (3.402E+006 days)
        Half-Life from Model Lake : 8.907E+008  hours   (3.711E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       0.000116        2.82         1000       
       Water     30.9            900          1000       
       Soil      69              1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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