ChemSpider 2D Image | 1-[(4-Fluorophenyl)sulfonyl]-N-{3-oxo-3-[(4-pyridinylmethyl)amino]propyl}-4-piperidinecarboxamide | C21H25FN4O4S

1-[(4-Fluorophenyl)sulfonyl]-N-{3-oxo-3-[(4-pyridinylmethyl)amino]propyl}-4-piperidinecarboxamide

  • Molecular FormulaC21H25FN4O4S
  • Average mass448.511 Da
  • Monoisotopic mass448.158051 Da
  • ChemSpider ID17485476

More details:

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

1-[(4-Fluorophenyl)sulfonyl]-N-{3-oxo-3-[(4-pyridinylmethyl)amino]propyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(4-Fluorophényl)sulfonyl]-N-{3-oxo-3-[(4-pyridinylméthyl)amino]propyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(4-Fluorphenyl)sulfonyl]-N-{3-oxo-3-[(4-pyridinylmethyl)amino]propyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(4-fluorophenyl)sulfonyl]-N-[3-oxo-3-[(4-pyridinylmethyl)amino]propyl]- [ACD/Index Name]
1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]piperidine-4-carboxamide
1-[(4-fluorophenyl)sulfonyl]-N-{3-oxo-3-[(pyridin-4-ylmethyl)amino]propyl}piperidine-4-carboxamide
903859-24-5 [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: 1.588
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.81
    ACD/KOC (pH 5.5): 47.72
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 69.61
    Polar Surface Area: 117 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 338.4±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-016  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  1.163e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -17.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8180
 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):  6.4E-011 Pa (4.8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+004 
       Octanol/air (Koa) model:  3.06E+005 
   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 =  64.5974 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.987 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    :  3.195E+005
      Log Koc:  5.505 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+016  hours   (8.526E+014 days)
    Half-Life from Model Lake : 2.232E+017  hours   (9.301E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.19e-006       3.97         1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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