ChemSpider 2D Image | 4-(2-Fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol | C13H9FN4S

4-(2-Fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC13H9FN4S
  • Average mass272.301 Da
  • Monoisotopic mass272.053192 Da
  • ChemSpider ID1784849

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2-fluorophenyl)-2,4-dihydro-5-(3-pyridinyl)- [ACD/Index Name]
4-(2-Fluorophenyl)-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Fluorophényl)-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2-Fluorophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
4-(2-Fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
4-(2-Fluorphenyl)-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 4-(2-fluorophenyl)-5-(3-pyridinyl)-
722465-56-7 [RN]
MFCD03956545 [MDL number]

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

ZINC03273213 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 386.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±29.6 °C
Index of Refraction: 1.707
Molar Refractivity: 75.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 53.28
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.46
Polar Surface Area: 73 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 192.9±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  8.828
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.184E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1365
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9221  (months      )
   Biowin4 (Primary Survey Model) :   3.6550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0783
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1458
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2827 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3561
      Log Koc:  3.552 

 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 = 2.278 (BCF = 189.7)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.929E+006  hours   (2.054E+005 days)
    Half-Life from Model Lake : 5.377E+007  hours   (2.241E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00817         2.27         1000       
   Water     9.3             1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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