InChI=1/C14H11FN2O2S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(15)12(14)9-16/h2-8,17H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2099743
Empirical Formula:	C₁₄H₁₁FN₂O₂S
Molecular Weight:	290.3127
Nominal Mass:	290 Da
Average Mass:	290.3127 Da
Monoisotopic Mass:	290.052526 Da

Systematic Name:

2-fluoro-6-[4-(S-methylsulfonimidoyl)phenoxy]benzonitrile

SMILES:

O=S(=N)(c2ccc(Oc1cccc(F)c1C#N)cc2)C Copy

InChI:

InChI=1/C14H11FN2O2S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(15)12(14)9-16/h2-8,17H,1H3 Copy

InChIKey:

DFZZDATYDOFVGL-UHFFFAOYAD

Std. InChI:

InChI=1S/C14H11FN2O2S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(15)12(14)9-16/h2-8,17H,1H3 Copy

Std. InChIKey:

DFZZDATYDOFVGL-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.06	# 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:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	70.83 Å²
Index of Refraction:	1.584	Molar Refractivity:	75.77 cm³
Molar Volume:	226 cm³	Polarizability:	30.03 10^-24cm³
Surface Tension:	45.4 dyne/cm	Density:	1.28 g/cm³
Flash Point:	200.5 °C	Enthalpy of Vaporization:	65.98 kJ/mol
Boiling Point:	407.9 °C at 760 mmHg	Vapour Pressure:	7.31E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  12.13
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2383
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0102  (months      )
   Biowin4 (Primary Survey Model) :   3.4543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  7.52E-005 Pa (5.64E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7527 E-12 cm3/molecule-sec
      Half-Life =     3.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2310
      Log Koc:  3.364 

 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 = 1.821 (BCF = 66.28)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.456E+006  hours   (1.023E+005 days)
    Half-Life from Model Lake : 2.679E+007  hours   (1.116E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00577         93.3         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.471           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

SimBioSys LASSO