ChemSpider 2D Image | N-(4-Fluorobenzyl)-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide | C19H20F2N2O3S

N-(4-Fluorobenzyl)-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide

  • Molecular FormulaC19H20F2N2O3S
  • Average mass394.435 Da
  • Monoisotopic mass394.116272 Da
  • ChemSpider ID12533591

More details:

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

3-Piperidinecarboxamide, N-[(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)sulfonyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)-1-[(4-fluorphenyl)sulfonyl]-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-1-[(4-fluorophényl)sulfonyl]-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-FLUOROBENZENESULFONYL)-N-[(4-FLUOROPHENYL)METHYL]PIPERIDINE-3-CARBOXAMIDE
1-(4-Fluoro-benzenesulfonyl)-piperidine-3-carboxylic acid 4-fluoro-benzylamide
832114-76-8 [RN]
N-(4-fluorobenzyl)-1-[(4-fluorophenyl)sulfonyl]piperidine-3-carboxamide
N-[(4-fluorophenyl)methyl]{1-[(4-fluorophenyl)sulfonyl](3-piperidyl)}carboxamide
N-[(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

    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: 1.585
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.39
    ACD/KOC (pH 5.5): 832.60
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.39
    ACD/KOC (pH 7.4): 832.60
    Polar Surface Area: 75 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 294.0±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-009 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):  10.75
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.890E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8501
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4594  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1985
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9432
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  63.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4821 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.38E+005
      Log Koc:  5.377 

 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 = 1.544 (BCF = 35.02)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+010  hours   (6.292E+008 days)
    Half-Life from Model Lake : 1.647E+011  hours   (6.864E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.000109        3.92         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.2e+003 hr

    Click to predict properties on the Chemicalize site


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