ChemSpider 2D Image | 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorobenzyl)-4-piperidinecarboxamide | C18H22FN3O4S

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorobenzyl)-4-piperidinecarboxamide

  • Molecular FormulaC18H22FN3O4S
  • Average mass395.448 Da
  • Monoisotopic mass395.131500 Da
  • ChemSpider ID7377949

More details:

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

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorbenzyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorobenzyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(3,5-Diméthyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorobenzyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-[(2-fluorophenyl)methyl]- [ACD/Index Name]
1-((3,5-dimethylisoxazol-4-yl)sulfonyl)-N-(2-fluorobenzyl)piperidine-4-carboxamide

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

ZINC07960946 [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: 1.570
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.96
ACD/KOC (pH 5.5): 296.70
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.96
ACD/KOC (pH 7.4): 296.70
Polar Surface Area: 101 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 298.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  60.28
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0688
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7144  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3050
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  760 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2072 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.223E+005
      Log Koc:  5.347 

 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 = 0.863 (BCF = 7.303)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+012  hours   (5.734E+010 days)
    Half-Life from Model Lake : 1.501E+013  hours   (6.256E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       4.81e-006       4.74         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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