ChemSpider 2D Image | Isoxazole,5-(trifluoromethyl)- | C4H2F3NO

Isoxazole,5-(trifluoromethyl)-

  • Molecular FormulaC4H2F3NO
  • Average mass137.060 Da
  • Monoisotopic mass137.008850 Da
  • ChemSpider ID3662563

More details:

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

116584-43-1 [RN]
5-(Trifluormethyl)-1,2-oxazol [German] [ACD/IUPAC Name]
5-(Trifluoromethyl)-1,2-oxazole [ACD/IUPAC Name]
5-(Trifluorométhyl)-1,2-oxazole [French] [ACD/IUPAC Name]
Isoxazole, 5-(trifluoromethyl)- [ACD/Index Name]
Isoxazole,5-(trifluoromethyl)-
[116584-43-1] [RN]
5-(Trifluoromethyl)isoxazole
5-(TRIFLUOROMETHYL)ISOXAZOLE, 97
5-(Trifluoromethyl)isoxazole|5-(Trifluoromethyl)-1,2-oxazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 109.2±35.0 °C at 760 mmHg
    Vapour Pressure: 29.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.4±3.0 kJ/mol
    Flash Point: 19.9±25.9 °C
    Index of Refraction: 1.356
    Molar Refractivity: 21.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.88
    ACD/KOC (pH 5.5): 138.43
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.88
    ACD/KOC (pH 7.4): 138.43
    Polar Surface Area: 26 Å2
    Polarizability: 8.6±0.5 10-24cm3
    Surface Tension: 21.3±3.0 dyne/cm
    Molar Volume: 99.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  92.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8500
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -1.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1619
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  1.2E+004 Pa (90 mm Hg)
  Log Koa (Koawin est  ): 2.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-010 
       Octanol/air (Koa) model:  1.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  1.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8291 E-12 cm3/molecule-sec
      Half-Life =     5.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 0.207 (BCF = 1.61)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000493 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.585  hours
    Half-Life from Model Lake :      126.4  hours   (5.265 days)

 Removal In Wastewater Treatment:
    Total removal:              19.49  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.54  percent
    Total to Air:               17.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.5            140          1000       
   Water     49              900          1000       
   Soil      27.4            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 223 hr

    Click to predict properties on the Chemicalize site


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