ChemSpider 2D Image | (4S,5S)-4-(3,4-Difluorophenyl)-N-{3-[4-(4-fluorophenyl)-1-piperidinyl]propyl}-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide | C25H28F3N3O3

(4S,5S)-4-(3,4-Difluorophenyl)-N-{3-[4-(4-fluorophenyl)-1-piperidinyl]propyl}-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

  • Molecular FormulaC25H28F3N3O3
  • Average mass475.503 Da
  • Monoisotopic mass475.208282 Da
  • ChemSpider ID8006475
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S,5S)-4-(3,4-Difluorophenyl)-N-{3-[4-(4-fluorophenyl)-1-piperidinyl]propyl}-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide [ACD/IUPAC Name]
(4S,5S)-4-(3,4-Difluorophényl)-N-{3-[4-(4-fluorophényl)-1-pipéridinyl]propyl}-5-méthyl-2-oxo-1,3-oxazolidine-3-carboxamide [French] [ACD/IUPAC Name]
(4S,5S)-4-(3,4-Difluorphenyl)-N-{3-[4-(4-fluorphenyl)-1-piperidinyl]propyl}-5-methyl-2-oxo-1,3-oxazolidin-3-carboxamid [German] [ACD/IUPAC Name]
3-Oxazolidinecarboxamide, 4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)-1-piperidinyl]propyl]-5-methyl-2-oxo-, (4S,5S)- [ACD/Index Name]
(+)-4(S)-(3,4-DIFLUOROPHENYL)-N-[3-[4-(4-FLUOROPHENYL)PIPERIDIN-1-YL]PROPYL]-5(S)-METHYL-2-OXOOXAZOLIDINE-3-CARBOXAMIDE
(4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxazolidine-3-carboxylic acid {3-[4-(4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide
(4S,5S)-4-(3,4-difluorophenyl)-N-{3-[4-(4-fluorophenyl)piperidin-1-yl]propyl}-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxazolidine-3-carboxylic acid {3-[4-(4-fluoro-phenyl)-piperidin-1-yl]-propyl}-amide
CHEMBL96467
SNAP-7915

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: 1.550
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 65.18
Polar Surface Area: 62 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 374.9±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  0.004757
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3973
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (Koawin est  ): 18.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       Octanol/air (Koa) model:  1.06E+006 
   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 = 130.5905 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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    :  5.468E+006
      Log Koc:  6.738 

 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 = 4.109 (BCF = 1.287e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+011  hours   (5.267E+009 days)
    Half-Life from Model Lake : 1.379E+012  hours   (5.746E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000425        1.97         1000       
   Water     0.973           4.32e+003    1000       
   Soil      57              8.64e+003    1000       
   Sediment  42.1            3.89e+004    0          
     Persistence Time: 1.34e+004 hr




                    

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