ChemSpider 2D Image | 3-(5-isoxazol-5-ylthien-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole | C16H8F3N3O2S

3-(5-isoxazol-5-ylthien-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

  • Molecular FormulaC16H8F3N3O2S
  • Average mass363.314 Da
  • Monoisotopic mass363.028931 Da
  • ChemSpider ID18019319

More details:

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

1,2,4-Oxadiazole, 3-[5-(5-isoxazolyl)-2-thienyl]-5-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(5-isoxazol-5-ylthien-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
3-[5-(1,2-Oxazol-5-yl)-2-thienyl]-5-[3-(trifluormethyl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-[5-(1,2-Oxazol-5-yl)-2-thienyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
3-[5-(1,2-Oxazol-5-yl)-2-thiényl]-5-[3-(trifluorométhyl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 270.8±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1154.13
ACD/KOC (pH 5.5): 5414.52
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1154.13
ACD/KOC (pH 7.4): 5414.52
Polar Surface Area: 93 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 253.5±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  1.901
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -7.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0542
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   3.0492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2508
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1490 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.1E+006
      Log Koc:  6.041 

 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 = 2.395 (BCF = 248.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.114E+006  hours   (8.807E+004 days)
    Half-Life from Model Lake : 2.306E+007  hours   (9.607E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0153          7.98         1000       
   Water     8.83            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.78            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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