InChI=1/C10H9FN2S2/c1-7-12-13-10(15-7)14-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	498403
Empirical Formula:	C₁₀H₉FN₂S₂
Molecular Weight:	240.3203
Nominal Mass:	240 Da
Average Mass:	240.3203 Da
Monoisotopic Mass:	240.019116 Da

Systematic Name:

2-[(4-fluorobenzyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

SMILES:

Fc1ccc(cc1)CSc2nnc(s2)C Copy

InChI:

InChI=1/C10H9FN2S2/c1-7-12-13-10(15-7)14-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3 Copy

InChIKey:

MJJRSYAKOCJHOE-UHFFFAOYAW

Std. InChI:

InChI=1S/C10H9FN2S2/c1-7-12-13-10(15-7)14-6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3 Copy

Std. InChIKey:

MJJRSYAKOCJHOE-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.4	ACD/LogD (pH 7.4):	2.4
ACD/BCF (pH 5.5):	39.38	ACD/BCF (pH 7.4):	39.38
ACD/KOC (pH 5.5):	482.54	ACD/KOC (pH 7.4):	482.54
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	79.32 Å²
Index of Refraction:	1.623	Molar Refractivity:	62.57 cm³
Molar Volume:	177.4 cm³	Polarizability:	24.8 10^-24cm³
Surface Tension:	58.8 dyne/cm	Density:	1.35 g/cm³
Flash Point:	182.2 °C	Enthalpy of Vaporization:	60.09 kJ/mol
Boiling Point:	377.7 °C at 760 mmHg	Vapour Pressure:	1.44E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-006  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  131.2
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1222
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0332
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  0.00679 Pa (5.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0968 E-12 cm3/molecule-sec
      Half-Life =     0.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3211
      Log Koc:  3.507 

 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 = 1.382 (BCF = 24.1)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+005  hours   (8012 days)
    Half-Life from Model Lake : 2.098E+006  hours   (8.741E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0248          23.1         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.165           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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