ChemSpider 2D Image | (3R)-N-(2-Fluorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide | C21H21FN4O3

(3R)-N-(2-Fluorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID1203463
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-N-(2-Fluorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide [ACD/IUPAC Name]
(3R)-N-(2-Fluorophényl)-3-[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(3R)-N-(2-Fluorphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Piperidinecarboxamide, N-(2-fluorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-, (3R)- [ACD/Index Name]

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

ZINC01362882 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.73
ACD/KOC (pH 5.5): 2378.57
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.73
ACD/KOC (pH 7.4): 2378.58
Polar Surface Area: 80 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 303.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.9145
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0646
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7832  (months      )
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1193
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3903
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  4.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7721 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.528 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    :  3.834E+004
      Log Koc:  4.584 

 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 = 2.498 (BCF = 314.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.234E+011  hours   (2.597E+010 days)
    Half-Life from Model Lake :   6.8E+012  hours   (2.834E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       7.97e-006       5.06         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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