ChemSpider 2D Image | 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]prolinamide | C17H18F3N3O4S

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]prolinamide

  • Molecular FormulaC17H18F3N3O4S
  • Average mass417.403 Da
  • Monoisotopic mass417.097015 Da
  • ChemSpider ID4466496

More details:

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

1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluormethyl)phenyl]prolinamid [German] [ACD/IUPAC Name]
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]prolinamide [ACD/IUPAC Name]
1-[(3,5-Diméthyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluorométhyl)phényl]prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
{1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]pyrrolidin-2-yl}-N-[3-(trifluoromethyl)phenyl]carboxamide
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
1079904-64-5 [RN]

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

A4103/0174932 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.564
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.36
    ACD/KOC (pH 5.5): 745.84
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.36
    ACD/KOC (pH 7.4): 745.84
    Polar Surface Area: 101 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 287.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  21.71
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.110E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3479
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1776
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 13.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5126 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.405E+004
      Log Koc:  4.806 

 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 = 1.140 (BCF = 13.82)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.055E+009  hours   (1.69E+008 days)
    Half-Life from Model Lake : 4.423E+010  hours   (1.843E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000394        7.9          1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.28e+003 hr

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