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Search term: MF = 'C_{10}H_{6}F_{3}NO'
ChemSpider 2D Image | 5-(2-(Trifluoromethyl)phenyl)oxazole | C10H6F3NO

5-(2-(Trifluoromethyl)phenyl)oxazole

  • Molecular FormulaC10H6F3NO
  • Average mass213.156 Da
  • Monoisotopic mass213.040146 Da
  • ChemSpider ID2700227

More details:

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

5-(2-(Trifluoromethyl)phenyl)oxazole
5-[2-(Trifluormethyl)phenyl]-1,3-oxazol [German] [ACD/IUPAC Name]
5-[2-(Trifluoromethyl)phenyl]-1,3-oxazole [ACD/IUPAC Name]
5-[2-(Trifluorométhyl)phényl]-1,3-oxazole [French] [ACD/IUPAC Name]
866149-85-1 [RN]
Oxazole, 5-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
[866149-85-1] [RN]
1330632-17-1 [RN]
MFCD05668972 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 119.6±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.01
ACD/KOC (pH 5.5): 779.85
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.01
ACD/KOC (pH 7.4): 779.86
Polar Surface Area: 26 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 164.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00971  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  115
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -3.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1256
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.2658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 6.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  8.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4898 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.469E+004
      Log Koc:  4.392 

 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 = 1.565 (BCF = 36.73)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      183.4  hours   (7.64 days)
    Half-Life from Model Lake :       2123  hours   (88.45 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.433           15.6         1000       
   Water     16.5            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.359           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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