ChemSpider 2D Image | N-[(2-Ethyl-1-piperidinyl)carbonothioyl]cyclohexanecarboxamide | C15H26N2OS

N-[(2-Ethyl-1-piperidinyl)carbonothioyl]cyclohexanecarboxamide

  • Molecular FormulaC15H26N2OS
  • Average mass282.445 Da
  • Monoisotopic mass282.176575 Da
  • ChemSpider ID3630111

More details:

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

Cyclohexanecarboxamide, N-[(2-ethyl-1-piperidinyl)thioxomethyl]- [ACD/Index Name]
N-[(2-Ethyl-1-piperidinyl)carbonothioyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[(2-Ethyl-1-piperidinyl)carbonothioyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[(2-Éthyl-1-pipéridinyl)carbonothioyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
446308-58-3 [RN]
CKEWMMSWPARRSQ-UHFFFAOYSA-N
cyclohexyl-N-[(2-ethylpiperidyl)thioxomethyl]carboxamide
N-(2-ethylpiperidine-1-carbothioyl)cyclohexanecarboxamide
N-[(2-ethyl-1-piperidinyl)carbothioyl]cyclohexanecarboxamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.542
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.95
    ACD/KOC (pH 5.5): 933.10
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.94
    ACD/KOC (pH 7.4): 932.97
    Polar Surface Area: 64 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 259.2±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  2.126
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -6.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3774
   Biowin6 (MITI Non-Linear Model):   0.1769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3545
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 10.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4362 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2322
      Log Koc:  3.366 

 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 = 2.783 (BCF = 606.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+005  hours   (5031 days)
    Half-Life from Model Lake : 1.317E+006  hours   (5.489E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0436          1.97         1000       
   Water     12.9            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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