InChI=1/C16H16F3N5OS/c17-16(18,19)12-2-3-13(22-10-12)26-11-14(25)23-6-8-24(9-7-23)15-20-4-1-5-21-15/h1-5,10H,6-9,11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	4032148
Empirical Formula:	C₁₆H₁₆F₃N₅OS
Molecular Weight:	383.3913
Nominal Mass:	383 Da
Average Mass:	383.3913 Da
Monoisotopic Mass:	383.102765 Da

Systematic Name:

2-[4-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperazin-1-yl]pyrimidine

SMILES:

FC(F)(F)c1ccc(nc1)SCC(=O)N3CCN(c2ncccn2)CC3 Copy

InChI:

InChI=1/C16H16F3N5OS/c17-16(18,19)12-2-3-13(22-10-12)26-11-14(25)23-6-8-24(9-7-23)15-20-4-1-5-21-15/h1-5,10H,6-9,11H2 Copy

InChIKey:

OYMDIUGZIFOBLT-UHFFFAOYAX

Std. InChI:

InChI=1S/C16H16F3N5OS/c17-16(18,19)12-2-3-13(22-10-12)26-11-14(25)23-6-8-24(9-7-23)15-20-4-1-5-21-15/h1-5,10H,6-9,11H2 Copy

Std. InChIKey:

OYMDIUGZIFOBLT-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	2.53	# 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:	6	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	87.52 Å²
Index of Refraction:	1.611	Molar Refractivity:	91.48 cm³
Molar Volume:	263.3 cm³	Polarizability:	36.26 10^-24cm³
Surface Tension:	64.8 dyne/cm	Density:	1.45 g/cm³
Flash Point:	295 °C	Enthalpy of Vaporization:	84.76 kJ/mol
Boiling Point:	564.1 °C at 760 mmHg	Vapour Pressure:	9.5E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.56E-007 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):  72.12
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -11.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1051
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1922
 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):  2.08E-005 Pa (1.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  9.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.839 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0191 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+004
      Log Koc:  4.184 

 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 = 0.860 (BCF = 7.249)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+010  hours   (7.172E+008 days)
    Half-Life from Model Lake : 1.878E+011  hours   (7.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       2.49e-006       4.75         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

SimBioSys LASSO