InChI=1/C15H11F3N2S/c1-10-4-6-11(7-5-10)20-12(13-3-2-8-21-13)9-14(19-20)15(16,17)18/h2-9H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2091149
Empirical Formula:	C₁₅H₁₁F₃N₂S
Molecular Weight:	308.3214
Nominal Mass:	308 Da
Average Mass:	308.3214 Da
Monoisotopic Mass:	308.059503 Da

Systematic Name:

1-(4-methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)-1H-pyrazole

SMILES:

FC(F)(F)c2nn(c(c1sccc1)c2)c3ccc(cc3)C Copy

InChI:

InChI=1/C15H11F3N2S/c1-10-4-6-11(7-5-10)20-12(13-3-2-8-21-13)9-14(19-20)15(16,17)18/h2-9H,1H3 Copy

InChIKey:

MDSWOPANUGRFIM-UHFFFAOYAM

Std. InChI:

InChI=1S/C15H11F3N2S/c1-10-4-6-11(7-5-10)20-12(13-3-2-8-21-13)9-14(19-20)15(16,17)18/h2-9H,1H3 Copy

Std. InChIKey:

MDSWOPANUGRFIM-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.59	# 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:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	46.06 Å²
Index of Refraction:	1.595	Molar Refractivity:	78.8 cm³
Molar Volume:	231.7 cm³	Polarizability:	31.24 10^-24cm³
Surface Tension:	39.3 dyne/cm	Density:	1.33 g/cm³
Flash Point:	190.7 °C	Enthalpy of Vaporization:	61.64 kJ/mol
Boiling Point:	391.8 °C at 760 mmHg	Vapour Pressure:	5.43E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.6938
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1350
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9300  (months      )
   Biowin4 (Primary Survey Model) :   3.0600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0458
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3085 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.876E+004
      Log Koc:  4.948 

 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 = 3.086 (BCF = 1219)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+005  hours   (7977 days)
    Half-Life from Model Lake : 2.089E+006  hours   (8.703E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0202          8.47         1000       
   Water     6.81            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

SimBioSys LASSO