ChemSpider 2D Image | 3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide | C17H21F3N2O4

3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

  • Molecular FormulaC17H21F3N2O4
  • Average mass374.355 Da
  • Monoisotopic mass374.145355 Da
  • ChemSpider ID4100501

More details:

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

3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-[3-(trifluormethyl)phenyl]propanamid [German] [ACD/IUPAC Name]
3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide [ACD/IUPAC Name]
3-(5-Éthyl-4-hydroxy-4,5-diméthyl-2-oxo-1,3-oxazolidin-3-yl)-N-[3-(trifluorométhyl)phényl]propanamide [French] [ACD/IUPAC Name]
3-Oxazolidinepropanamide, 5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(5-ethyl-4-hydroxy-4,5-dimethyl-2-oxo(1,3-oxazolidin-3-yl))-N-[3-(trifluoromethyl)phenyl]propanamide
3-(5-Ethyl-4-hydroxy-4,5-dimethyl-2-oxo-oxazolidin-3-yl)-N-(3-trifluoromethyl-phenyl)-propionamide

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

A3569/0151453 [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: 562.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.0±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.01
ACD/KOC (pH 5.5): 1032.68
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.01
ACD/KOC (pH 7.4): 1032.67
Polar Surface Area: 79 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 287.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  13.16
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0293
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9427
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 13.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2003 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.986 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    :  373.3
      Log Koc:  2.572 

 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 = 1.576 (BCF = 37.7)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+009  hours   (1.616E+008 days)
    Half-Life from Model Lake : 4.232E+010  hours   (1.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00639         7.97         1000       
   Water     7.32            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.186           3.89e+004    0          
     Persistence Time: 6.04e+003 hr

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