ChemSpider 2D Image | 2-Ethyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}hexanamide | C20H32N2O3S

2-Ethyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}hexanamide

  • Molecular FormulaC20H32N2O3S
  • Average mass380.545 Da
  • Monoisotopic mass380.213348 Da
  • ChemSpider ID3127686

More details:

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

2-Ethyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}hexanamid [German] [ACD/IUPAC Name]
2-Ethyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}hexanamide [ACD/IUPAC Name]
2-Éthyl-N-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}hexanamide [French] [ACD/IUPAC Name]
Hexanamide, 2-ethyl-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
2-Ethyl-hexanoic acid [4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-amide
2-ethyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanamide
2-ETHYL-N-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]HEXANAMIDE
2-ethyl-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}hexanamide
2-ethyl-N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}hexanamide
725692-13-7 [RN]
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    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: 1.541
    Molar Refractivity: 106.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3824.28
    ACD/KOC (pH 5.5): 12763.88
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3824.28
    ACD/KOC (pH 7.4): 12763.88
    Polar Surface Area: 75 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 337.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.08019
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8850
   Biowin2 (Non-Linear Model)     :   0.8947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1725
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 14.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1718 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.942E+004
      Log Koc:  4.469 

 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 = 3.539 (BCF = 3462)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.527E+007  hours   (2.719E+006 days)
    Half-Life from Model Lake :  7.12E+008  hours   (2.967E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0301          5.95         1000       
   Water     5.78            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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