InChI=1/C4F6N2O/c5-3(6,7)1-11-2(13-12-1)4(8,9)10

Inherent Properties, Identifiers and References

ChemSpider ID:	219834
Empirical Formula:	C₄F₆N₂O
Molecular Weight:	206.046
Nominal Mass:	206 Da
Average Mass:	206.046 Da
Monoisotopic Mass:	205.991482 Da

Systematic Name:

3,5-bis(trifluoromethyl)-1,2,4-oxadiazole

SMILES:

FC(F)(F)c1nc(no1)C(F)(F)F Copy

InChI:

InChI=1/C4F6N2O/c5-3(6,7)1-11-2(13-12-1)4(8,9)10 Copy

InChIKey:

PXUPXSBNYNHILS-UHFFFAOYAU

Std. InChI:

InChI=1S/C4F6N2O/c5-3(6,7)1-11-2(13-12-1)4(8,9)10 Copy

Std. InChIKey:

PXUPXSBNYNHILS-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	38.92 Å²
Index of Refraction:	1.316	Molar Refractivity:	24.69 cm³
Molar Volume:	125.6 cm³	Polarizability:	9.78 10^-24cm³
Surface Tension:	19.4 dyne/cm	Density:	1.639 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	28.5 kJ/mol
Boiling Point:	54.3 °C at 760 mmHg	Vapour Pressure:	260 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1593
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.199E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -1.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3914
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  5.37E+003 Pa (40.3 mm Hg)
  Log Koa (Koawin est  ): 2.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-010 
       Octanol/air (Koa) model:  1.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-008 
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  1.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0000 E-12 cm3/molecule-sec
      Half-Life =     2.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.24E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  495.2
      Log Koc:  2.695 

 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 = 0.569 (BCF = 3.708)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.94  hours
    Half-Life from Model Lake :      141.5  hours   (5.897 days)

 Removal In Wastewater Treatment:
    Total removal:              42.77  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               41.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.6            64.2         1000       
   Water     57.7            4.32e+003    1000       
   Soil      18.6            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 179 hr

SimBioSys LASSO