ChemSpider 2D Image | 1-({1-[(4-Ethoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-4-piperidinecarboxamide | C21H31N3O5S

1-({1-[(4-Ethoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID2414414

More details:

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

1-({1-[(4-Ethoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-({1-[(4-Ethoxy-3-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-({1-[(4-Éthoxy-3-méthylphényl)sulfonyl]-4-pipéridinyl}carbonyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[1-[(4-ethoxy-3-methylphenyl)sulfonyl]-4-piperidinyl]carbonyl]- [ACD/Index Name]
1-({1-[(4-ethoxy-3-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)piperidine-4-carboxamide
1-[1-(4-ETHOXY-3-METHYLBENZENESULFONYL)PIPERIDINE-4-CARBONYL]PIPERIDINE-4-CARBOXAMIDE
1-[1-(4-Ethoxy-3-methyl-benzenesulfonyl)-piperidine-4-carbonyl]-piperidine-4-carboxylic acid amide
1-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
876668-77-8 [RN]

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

BAS 12636190 [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: 687.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.8±34.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 114.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.18
    ACD/KOC (pH 5.5): 277.44
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.18
    ACD/KOC (pH 7.4): 277.44
    Polar Surface Area: 118 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 344.8±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 9.93E-012 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):  107.4
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  611.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.381E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -14.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9908  (months      )
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1575
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7145
 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):  1.32E-009 Pa (9.93E-012 mm Hg)
  Log Koa (Koawin est  ): 16.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  4.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0578 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.386E+004
      Log Koc:  4.530 

 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 = 0.401 (BCF = 2.516)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+013  hours   (1.542E+012 days)
    Half-Life from Model Lake : 4.036E+014  hours   (1.682E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.41e-005       3.13         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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