3-{4-Allyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine

Molecular FormulaC₁₇H₁₅FN₄S
Average mass326.391 Da
Monoisotopic mass326.100159 Da
ChemSpider ID4967508

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{4-Allyl-5-[(4-fluorbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]

3-{4-Allyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]

3-{4-Allyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]

3-{5-[(4-fluorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}pyridine

Pyridine, 3-[5-[[(4-fluorophenyl)methyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]

3-[(4-fluorophenyl)methylthio]-4-prop-2-enyl-5-(3-pyridyl)-1,2,4-triazole

3-[4-Allyl-5-(4-fluoro-benzylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyridine

3-[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

3-{4-allyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}pyridine

901106-37-4 [RN]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	526.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	80.1±3.0 kJ/mol
Flash Point:	272.1±32.9 °C
Index of Refraction:	1.635
Molar Refractivity:	93.9±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.45
ACD/LogD (pH 5.5):	3.50
ACD/BCF (pH 5.5):	270.83
ACD/KOC (pH 5.5):	1917.49
ACD/LogD (pH 7.4):	3.50
ACD/BCF (pH 7.4):	271.24
ACD/KOC (pH 7.4):	1920.45
Polar Surface Area:	69 Å²
Polarizability:	37.2±0.5 10^-24cm³
Surface Tension:	45.8±7.0 dyne/cm
Molar Volume:	262.2±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  1.985
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3724
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8568  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1970
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5118
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2376 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.289E+005
      Log Koc:  5.919 

 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 = 2.578 (BCF = 378.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.964E+007  hours   (3.735E+006 days)
    Half-Life from Model Lake : 9.779E+008  hours   (4.075E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000192        5.19         1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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3-{4-Allyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine

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