InChI=1/C17H22F3NOS/c1-2-3-4-5-6-15(22)21-11-12-23-16(21)13-7-9-14(10-8-13)17(18,19)20/h7-10,16H,2-6,11-12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2807305
Empirical Formula:	C₁₇H₂₂F₃NOS
Molecular Weight:	345.4229
Nominal Mass:	345 Da
Average Mass:	345.4229 Da
Monoisotopic Mass:	345.137419 Da

Systematic Name:

3-heptanoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine

SMILES:

O=C(N1C(SCC1)c2ccc(cc2)C(F)(F)F)CCCCCC Copy

InChI:

InChI=1/C17H22F3NOS/c1-2-3-4-5-6-15(22)21-11-12-23-16(21)13-7-9-14(10-8-13)17(18,19)20/h7-10,16H,2-6,11-12H2,1H3 Copy

InChIKey:

JUCKREBXYYWCEA-UHFFFAOYAZ

Std. InChI:

InChI=1S/C17H22F3NOS/c1-2-3-4-5-6-15(22)21-11-12-23-16(21)13-7-9-14(10-8-13)17(18,19)20/h7-10,16H,2-6,11-12H2,1H3 Copy

Std. InChIKey:

JUCKREBXYYWCEA-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	5.07	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.07	ACD/LogD (pH 7.4):	5.07
ACD/BCF (pH 5.5):	4215.9	ACD/BCF (pH 7.4):	4215.9
ACD/KOC (pH 5.5):	13686.43	ACD/KOC (pH 7.4):	13686.43
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	45.61 Å²
Index of Refraction:	1.512	Molar Refractivity:	87.35 cm³
Molar Volume:	290.7 cm³	Polarizability:	34.63 10^-24cm³
Surface Tension:	37.3 dyne/cm	Density:	1.188 g/cm³
Flash Point:	228.8 °C	Enthalpy of Vaporization:	71.43 kJ/mol
Boiling Point:	454.7 °C at 760 mmHg	Vapour Pressure:	1.87E-08 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):  396.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.8725
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3813
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1670  (months      )
   Biowin4 (Primary Survey Model) :   3.5495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5878
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.000607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.0463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5698 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.377E+005
      Log Koc:  5.376 

 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 = 2.797 (BCF = 627.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3174  hours   (132.3 days)
    Half-Life from Model Lake : 3.479E+004  hours   (1449 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.096           4.24         1000       
   Water     11.4            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

SimBioSys LASSO