InChI=1/C22H25F3N4O2S2/c1-4-13-32-21-27-26-20(29(21)18-11-8-10-17(15-18)22(23,24)25)16-9-7-12-19(14-16)33(30,31)28(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4032969
Empirical Formula:	C₂₂H₂₅F₃N₄O₂S₂
Molecular Weight:	498.5847
Nominal Mass:	498 Da
Average Mass:	498.5847 Da
Monoisotopic Mass:	498.137101 Da

Systematic Name:

N,N-diethyl-3-[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzenesulfonamide

SMILES:

O=S(=O)(N(CC)CC)c3cccc(c1nnc(SCCC)n1c2cc(ccc2)C(F)(F)F)c3 Copy

InChI:

InChI=1/C22H25F3N4O2S2/c1-4-13-32-21-27-26-20(29(21)18-11-8-10-17(15-18)22(23,24)25)16-9-7-12-19(14-16)33(30,31)28(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3 Copy

InChIKey:

VFVZZWWVDILWJK-UHFFFAOYAE

Std. InChI:

InChI=1S/C22H25F3N4O2S2/c1-4-13-32-21-27-26-20(29(21)18-11-8-10-17(15-18)22(23,24)25)16-9-7-12-19(14-16)33(30,31)28(5-2)6-3/h7-12,14-15H,4-6,13H2,1-3H3 Copy

Std. InChIKey:

VFVZZWWVDILWJK-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	7.28	# of Rule of 5 Violations:	1
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:	6	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	101.77 Å²
Index of Refraction:	1.589	Molar Refractivity:	127.46 cm³
Molar Volume:	378.1 cm³	Polarizability:	50.53 10^-24cm³
Surface Tension:	43.4 dyne/cm	Density:	1.31 g/cm³
Flash Point:	334.1 °C	Enthalpy of Vaporization:	93.03 kJ/mol
Boiling Point:	628.8 °C at 760 mmHg	Vapour Pressure:	1.01E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  0.006816
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0102
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4544
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0621
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  3.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3207 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.089E+007
      Log Koc:  7.785 

 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 = 3.836 (BCF = 6850)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+010  hours   (4.289E+008 days)
    Half-Life from Model Lake : 1.123E+011  hours   (4.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00139         8.76         1000       
   Water     1.35            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.6            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

SimBioSys LASSO