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Search term: MF = 'C_{16}H_{14}FN_{3}O_{2}S'
ChemSpider 2D Image | 4-(2-Fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol | C16H14FN3O2S

4-(2-Fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC16H14FN3O2S
  • Average mass331.365 Da
  • Monoisotopic mass331.079071 Da
  • ChemSpider ID1784855

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-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
4-(2-Fluoro-phenyl)-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
4-(2-Fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Fluorophényl)-5-[(4-méthoxyphénoxy)méthyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2-Fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
4-(2-Fluorphenyl)-5-[(4-methoxyphenoxy)methyl]-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-[(4-methoxyphenoxy)methyl]-
4-(2-Fluorophenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
722465-65-8 [RN]
MFCD03956547 [MDL number]

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

ZINC03273220 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.6±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 48.52
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 78 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 248.6±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.3133
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8895  (months      )
   Biowin4 (Primary Survey Model) :   3.7428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9061 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 3.274 (BCF = 1881)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+006  hours   (7.06E+004 days)
    Half-Life from Model Lake : 1.848E+007  hours   (7.702E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0291          1.85         1000       
   Water     7.36            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  31.7            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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