InChI=1/C17H16FN3OS2/c1-21-16(12-6-2-3-7-13(12)18)19-20-17(21)24-11-4-8-14(22)15-9-5-10-23-15/h2-3,5-7,9-10H,4,8,11H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	6638607
Empirical Formula:	C₁₇H₁₆FN₃OS₂
Molecular Weight:	361.4568
Nominal Mass:	361 Da
Average Mass:	361.4568 Da
Monoisotopic Mass:	361.07188 Da

Systematic Name:

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thienyl)butan-1-one

SMILES:

O=C(c1sccc1)CCCSc3nnc(c2ccccc2F)n3C Copy

InChI:

InChI=1/C17H16FN3OS2/c1-21-16(12-6-2-3-7-13(12)18)19-20-17(21)24-11-4-8-14(22)15-9-5-10-23-15/h2-3,5-7,9-10H,4,8,11H2,1H3 Copy

InChIKey:

FCLRSVOIEWWWNH-UHFFFAOYAT

Std. InChI:

InChI=1S/C17H16FN3OS2/c1-21-16(12-6-2-3-7-13(12)18)19-20-17(21)24-11-4-8-14(22)15-9-5-10-23-15/h2-3,5-7,9-10H,4,8,11H2,1H3 Copy

Std. InChIKey:

FCLRSVOIEWWWNH-UHFFFAOYSA-N

Patents

Articles

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.01	# 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:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	101.32 Å²
Index of Refraction:	1.66	Molar Refractivity:	99.46 cm³
Molar Volume:	269.2 cm³	Polarizability:	39.43 10^-24cm³
Surface Tension:	50.3 dyne/cm	Density:	1.34 g/cm³
Flash Point:	305.7 °C	Enthalpy of Vaporization:	87 kJ/mol
Boiling Point:	581.8 °C at 760 mmHg	Vapour Pressure:	1.58E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5.69E-008 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):  0.7063
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9710  (months      )
   Biowin4 (Primary Survey Model) :   3.3175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2254
 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):  7.59E-006 Pa (5.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9711 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.785E+005
      Log Koc:  5.578 

 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 = 1.953 (BCF = 89.67)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+008  hours   (4.255E+006 days)
    Half-Life from Model Lake : 1.114E+009  hours   (4.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00105         10.3         1000       
   Water     7.6             1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.24            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

SimBioSys LASSO