ChemSpider 2D Image | 5-(2-{4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-3-methyl-1,3-oxazolidin-2-one | C24H28F2N2O3

5-(2-{4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-3-methyl-1,3-oxazolidin-2-one

  • Molecular FormulaC24H28F2N2O3
  • Average mass430.487 Da
  • Monoisotopic mass430.206787 Da
  • ChemSpider ID130453

More details:

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

2-Oxazolidinone, 5-[2-[4-[bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]ethyl]-3-methyl- [ACD/Index Name]
5-(2-{4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-3-methyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-(2-{4-[Bis(4-fluorophényl)(hydroxy)méthyl]-1-pipéridinyl}éthyl)-3-méthyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
5-(2-{4-[Bis(4-fluorphenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-3-methyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
119810-68-3 [RN]
2-Oxazolidinone, 5-(2-(4-(bis(4-fluorophenyl)hydroxymethyl-1-piperidinyl)ethyl)-3-methyl)-
5-(2-(4-(Bis(4-fluorophenyl)hydroxymethyl-1-piperidinyl)ethyl)-3-methyl)-2-oxazolidinone
5-[2-[4-[Bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazolidin-2-one
Ahr 14310C
Ahr-14310C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 598.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.5±27.3 °C
Index of Refraction: 1.562
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.46
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 61.60
Polar Surface Area: 53 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 346.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  3.612
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -14.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3870
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9203  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8852
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 19.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  4.51E+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 = 137.6952 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  2.28E+005
      Log Koc:  5.358 

 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 = 2.678 (BCF = 476.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+013  hours   (1.548E+012 days)
    Half-Life from Model Lake : 4.053E+014  hours   (1.689E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.78e-006       1.86         1000       
   Water     3.69            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

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