InChI=1/C17H14F2N2OS/c18-13-5-3-4-12(10-13)11-23-17-20-8-9-21(17)16(22)14-6-1-2-7-15(14)19/h1-7,10H,8-9,11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	3365723
Empirical Formula:	C₁₇H₁₄F₂N₂OS
Molecular Weight:	332.3677
Nominal Mass:	332 Da
Average Mass:	332.3677 Da
Monoisotopic Mass:	332.079489 Da

Systematic Name:

2-[(3-fluorobenzyl)sulfanyl]-1-[(2-fluorophenyl)carbonyl]-4,5-dihydro-1H-imidazole

SMILES:

O=C(N2C(\SCc1cccc(F)c1)=N/CC2)c3ccccc3F Copy

InChI:

InChI=1/C17H14F2N2OS/c18-13-5-3-4-12(10-13)11-23-17-20-8-9-21(17)16(22)14-6-1-2-7-15(14)19/h1-7,10H,8-9,11H2 Copy

InChIKey:

XQTSSDJYOQINLB-UHFFFAOYAM

Std. InChI:

InChI=1S/C17H14F2N2OS/c18-13-5-3-4-12(10-13)11-23-17-20-8-9-21(17)16(22)14-6-1-2-7-15(14)19/h1-7,10H,8-9,11H2 Copy

Std. InChIKey:

XQTSSDJYOQINLB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.43	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.43	ACD/LogD (pH 7.4):	2.43
ACD/BCF (pH 5.5):	41.44	ACD/BCF (pH 7.4):	41.44
ACD/KOC (pH 5.5):	500.44	ACD/KOC (pH 7.4):	500.45
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	57.97 Å²
Index of Refraction:	1.615	Molar Refractivity:	88.65 cm³
Molar Volume:	253.8 cm³	Polarizability:	35.14 10^-24cm³
Surface Tension:	44.5 dyne/cm	Density:	1.3 g/cm³
Flash Point:	229.4 °C	Enthalpy of Vaporization:	71.55 kJ/mol
Boiling Point:	455.7 °C at 760 mmHg	Vapour Pressure:	1.72E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  2.289
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8205
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7426
 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):  0.000128 Pa (9.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0305 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+005
      Log Koc:  5.103 

 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 = 2.490 (BCF = 309.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+009  hours   (1.222E+008 days)
    Half-Life from Model Lake : 3.199E+010  hours   (1.333E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.29e-006       7.13         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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