ChemSpider 2D Image | 1-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide | C23H28N4O4S

1-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC23H28N4O4S
  • Average mass456.558 Da
  • Monoisotopic mass456.183136 Da
  • ChemSpider ID17532706

More details:

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

1-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-{4-[(4-Méthyl-1-pipéridinyl)sulfonyl]phényl}-5-oxo-N-(2-pyridinylméthyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-5-oxo-N-(2-pyridinylmethyl)- [ACD/Index Name]
(1-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-5-oxopyrrolidin-3-yl)-N-(2-pyridylmethyl)carboxamide
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
1-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]-5-OXO-N-(PYRIDIN-2-YLMETHYL)PYRROLIDINE-3-CARBOXAMIDE
1-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-5-oxo-pyrrolidine-3-carboxylic acid (pyridin-2-ylmethyl)-amide
1-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
1-{4-[(4-METHYLPIPERIDIN-1-YL)SULFONYL]PHENYL}-5-OXO-N-[(PYRIDIN-2-YL)METHYL]PYRROLIDINE-3-CARBOXAMIDE
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    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: 1.609
    Molar Refractivity: 121.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 5.93
    ACD/KOC (pH 5.5): 122.72
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.21
    ACD/KOC (pH 7.4): 128.62
    Polar Surface Area: 108 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 349.8±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-016  (Modified Grain method)
    Subcooled liquid VP: 3.47E-013 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):  2289
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.637E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -16.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.5671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8676  (months      )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2727
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  4.63E-011 Pa (3.47E-013 mm Hg)
  Log Koa (Koawin est  ): 17.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+004 
       Octanol/air (Koa) model:  5.11E+004 
   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 =  55.9734 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 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    :  9.647E+004
      Log Koc:  4.984 

 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 = 0.267 (BCF = 1.848)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.846E+014  hours   (2.436E+013 days)
    Half-Life from Model Lake : 6.377E+015  hours   (2.657E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000124        4.59         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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