ChemSpider 2D Image | N-(2-piperidinophenyl)cyclohexanecarboxamide | C18H26N2O

N-(2-piperidinophenyl)cyclohexanecarboxamide

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID2092626

More details:

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

Cyclohexanecarboxamide, N-[2-(1-piperidinyl)phenyl]- [ACD/Index Name]
N-(2-piperidinophenyl)cyclohexanecarboxamide
N-[2-(1-Piperidinyl)phenyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Piperidinyl)phenyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(1-Pipéridinyl)phényl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-[2-(piperidin-1-yl)phenyl]cyclohexanecarboxamide
708987-09-1 [RN]
AC1MDO8J
AGN-PC-0KLKKI
CCG-40695
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge2_000255 [DBID]
ZINC00155460 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 483.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.9±24.0 °C
    Index of Refraction: 1.585
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 39.99
    ACD/KOC (pH 5.5): 232.63
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 465.10
    ACD/KOC (pH 7.4): 2705.54
    Polar Surface Area: 32 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 257.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-009  (Modified Grain method)
    Subcooled liquid VP: 5.14E-007 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):  0.9475
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.3566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3491
 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):  6.85E-005 Pa (5.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  2.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6739 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+004
      Log Koc:  4.287 

 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 = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+006  hours   (2.244E+005 days)
    Half-Life from Model Lake : 5.875E+007  hours   (2.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00347         2.18         1000       
   Water     8.74            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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