ChemSpider 2D Image | N-[4-(1-Piperidinylsulfonyl)phenyl]cyclohexanecarboxamide | C18H26N2O3S

N-[4-(1-Piperidinylsulfonyl)phenyl]cyclohexanecarboxamide

  • Molecular FormulaC18H26N2O3S
  • Average mass350.476 Da
  • Monoisotopic mass350.166412 Da
  • ChemSpider ID874976

More details:

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

Cyclohexanecarboxamide, N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
N-[4-(1-Piperidinylsulfonyl)phenyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[4-(1-Piperidinylsulfonyl)phenyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[4-(1-Pipéridinylsulfonyl)phényl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
433963-50-9 [RN]
AC1LK79F
AGN-PC-0JZDC8
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
Cyclohexanecarboxylic acid [4-(piperidine-1-sulfonyl)-phenyl]-amide
cyclohexyl-N-[4-(piperidylsulfonyl)phenyl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40925139 [DBID]
BAS 04054147 [DBID]
ZINC00674335 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.38
    ACD/KOC (pH 5.5): 2316.07
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.38
    ACD/KOC (pH 7.4): 2316.07
    Polar Surface Area: 75 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 280.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.36E-009 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):  0.9106
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.6733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2742
 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):  5.81E-007 Pa (4.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16 
       Octanol/air (Koa) model:  41.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6630 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 2.753 (BCF = 566.4)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.508E+008  hours   (1.045E+007 days)
    Half-Life from Model Lake : 2.736E+009  hours   (1.14E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00871         5.88         1000       
   Water     10.3            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.36            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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