ChemSpider 2D Image | 1-[(4-Acetamidophenyl)sulfonyl]-N-[(2S)-1-oxo-1-(1-pyrrolidinyl)-2-propanyl]-4-piperidinecarboxamide | C21H30N4O5S

1-[(4-Acetamidophenyl)sulfonyl]-N-[(2S)-1-oxo-1-(1-pyrrolidinyl)-2-propanyl]-4-piperidinecarboxamide

  • Molecular FormulaC21H30N4O5S
  • Average mass450.552 Da
  • Monoisotopic mass450.193695 Da
  • ChemSpider ID17483504

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(4-Acetamidophenyl)sulfonyl]-N-[(2S)-1-oxo-1-(1-pyrrolidinyl)-2-propanyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(4-Acetamidophenyl)sulfonyl]-N-[(2S)-1-oxo-1-(1-pyrrolidinyl)-2-propanyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(4-Acétamidophényl)sulfonyl]-N-[(2S)-1-oxo-1-(1-pyrrolidinyl)-2-propanyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[4-(acetylamino)phenyl]sulfonyl]-N-[(1S)-1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
1-(4-acetamidophenyl)sulfonyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperidine-4-carboxamide
1-{[4-(acetylamino)phenyl]sulfonyl}-N-[(2S)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]piperidine-4-carboxamide
956944-17-5 [RN]

    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: 1.598
    Molar Refractivity: 116.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 74.47
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.89
    ACD/KOC (pH 7.4): 74.47
    Polar Surface Area: 124 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 340.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-017  (Modified Grain method)
    Subcooled liquid VP: 9.53E-014 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):  118.7
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1635
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0409  (months      )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4949
 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):  1.27E-011 Pa (9.53E-014 mm Hg)
  Log Koa (Koawin est  ): 19.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+005 
       Octanol/air (Koa) model:  5.96E+006 
   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 =  70.1203 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.830 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    :  3.224E+004
      Log Koc:  4.508 

 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 = 0.288 (BCF = 1.939)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.473E+016  hours   (2.697E+015 days)
    Half-Life from Model Lake : 7.061E+017  hours   (2.942E+016 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       4.29e-006       3.66         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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