ChemSpider 2D Image | 5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-amine | C9H6F3N3O

5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-amine

  • Molecular FormulaC9H6F3N3O
  • Average mass229.159 Da
  • Monoisotopic mass229.046295 Da
  • ChemSpider ID20618

More details:

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

1,3,4-Oxadiazol-2-amine, 5-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-amine
5-[3-(Trifluormethyl)phenyl]-1,3,4-oxadiazol-2-amin [German] [ACD/IUPAC Name]
5-[3-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine [ACD/IUPAC Name]
5-[3-(Trifluorométhyl)phényl]-1,3,4-oxadiazol-2-amine [French] [ACD/IUPAC Name]
5711-64-8 [RN]
1,3,4-Oxadiazole, 2-amino-5-(α,α,α-trifluoro-m-tolyl)-
2-Amino-5-(α,α,α-trifluoro-m-tolyl)-,1,3,4-oxadiazole
5-(3-Trifluoromethyl-phenyl)-[1,3,4]oxadiazol-2-ylamine
5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ylamine
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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: 330.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.9±30.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.37
    ACD/KOC (pH 5.5): 332.13
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.37
    ACD/KOC (pH 7.4): 332.13
    Polar Surface Area: 65 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 159.8±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  2119
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1884.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -7.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1157
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0448  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0423
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 8.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5126 E-12 cm3/molecule-sec
      Half-Life =     2.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.5
      Log Koc:  2.851 

 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 = 0.347 (BCF = 2.226)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+006  hours   (5.471E+004 days)
    Half-Life from Model Lake : 1.432E+007  hours   (5.968E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00653         56.9         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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