ChemSpider 2D Image | N-Isopropyl-1-{[4-(2-oxo-1-pyrrolidinyl)phenyl]sulfonyl}-4-piperidinecarboxamide | C19H27N3O4S

N-Isopropyl-1-{[4-(2-oxo-1-pyrrolidinyl)phenyl]sulfonyl}-4-piperidinecarboxamide

  • Molecular FormulaC19H27N3O4S
  • Average mass393.500 Da
  • Monoisotopic mass393.172241 Da
  • ChemSpider ID6377012

More details:

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

4-Piperidinecarboxamide, N-(1-methylethyl)-1-[[4-(2-oxo-1-pyrrolidinyl)phenyl]sulfonyl]- [ACD/Index Name]
N-Isopropyl-1-{[4-(2-oxo-1-pyrrolidinyl)phenyl]sulfonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Isopropyl-1-{[4-(2-oxo-1-pyrrolidinyl)phenyl]sulfonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Isopropyl-1-{[4-(2-oxo-1-pyrrolidinyl)phényl]sulfonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-Isopropyl-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl}piperidine-4-carboxamide
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
1-{[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl}-N-(propan-2-yl)piperidine-4-carboxamide
905015-59-0 [RN]

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

ZINC06764644 [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: 1.582
    Molar Refractivity: 103.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.18
    ACD/KOC (pH 5.5): 142.68
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.18
    ACD/KOC (pH 7.4): 142.68
    Polar Surface Area: 95 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 309.3±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 4.98E-011 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):  300.8
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6055.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -11.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9805
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8070
 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):  6.64E-009 Pa (4.98E-011 mm Hg)
  Log Koa (Koawin est  ): 13.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  452 
       Octanol/air (Koa) model:  3.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4067 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.317 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    :  4223
      Log Koc:  3.626 

 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 = 0.245 (BCF = 1.758)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+010  hours   (1.799E+009 days)
    Half-Life from Model Lake :  4.71E+011  hours   (1.963E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00829         4.63         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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