ChemSpider 2D Image | 3-Phenyl-5-{1,1,2-trifluoro-2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,4-oxadiazole | C17H10F6N2O

3-Phenyl-5-{1,1,2-trifluoro-2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,4-oxadiazole

  • Molecular FormulaC17H10F6N2O
  • Average mass372.264 Da
  • Monoisotopic mass372.069733 Da
  • ChemSpider ID4442207

More details:

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

1,2,4-Oxadiazole, 3-phenyl-5-[1,1,2-trifluoro-2-[4-(trifluoromethyl)phenyl]ethyl]- [ACD/Index Name]
3-Phenyl-5-{1,1,2-trifluor-2-[4-(trifluormethyl)phenyl]ethyl}-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-Phenyl-5-{1,1,2-trifluoro-2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,4-oxadiazole [ACD/IUPAC Name]
3-Phényl-5-{1,1,2-trifluoro-2-[4-(trifluorométhyl)phényl]éthyl}-1,2,4-oxadiazole [French] [ACD/IUPAC Name]

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

AIDS284411 [DBID]
AIDS-284411 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 407.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 200.5±31.5 °C
Index of Refraction: 1.495
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4887.59
ACD/KOC (pH 5.5): 15214.13
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4887.59
ACD/KOC (pH 7.4): 15214.13
Polar Surface Area: 39 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 268.9±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.16E-005 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):  0.08463
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0059
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1057
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7948 E-12 cm3/molecule-sec
      Half-Life =     1.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+006
      Log Koc:  6.141 

 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 = 3.564 (BCF = 3665)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.34  hours   (3.306 days)
    Half-Life from Model Lake :       1027  hours   (42.81 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.98  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           32.9         1000       
   Water     2.57            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  38.2            3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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