ChemSpider 2D Image | 3-(3-Fluorophenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4-phenyl-4H-1,2,4-triazole | C18H16FN3S

3-(3-Fluorophenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4-phenyl-4H-1,2,4-triazole

  • Molecular FormulaC18H16FN3S
  • Average mass325.403 Da
  • Monoisotopic mass325.104889 Da
  • ChemSpider ID3432999

More details:

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

3-(3-Fluorophenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(3-Fluorophényl)-5-[(2-méthyl-2-propén-1-yl)sulfanyl]-4-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(3-fluorophenyl)-5-[(2-methylprop-2-en-1-yl)sulfanyl]-4-phenyl-4H-1,2,4-triazole
3-(3-Fluorphenyl)-5-[(2-methyl-2-propen-1-yl)sulfanyl]-4-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-(3-fluorophenyl)-5-[(2-methyl-2-propen-1-yl)thio]-4-phenyl- [ACD/Index Name]
3-(3-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-phenyl-1,2,4-triazole
3-(3-fluorophenyl)-5-[(2-methylprop-2-en-1-yl)thio]-4-phenyl-4H-1,2,4-triazole
344898-27-7 [RN]
4H-1,2,4-triazole, 3-(3-fluorophenyl)-5-[(2-methyl-2-propenyl)thio]-4-phenyl-
MFCD01417947

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.69
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4025.40
    ACD/KOC (pH 5.5): 13240.80
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4025.44
    ACD/KOC (pH 7.4): 13240.95
    Polar Surface Area: 56 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 272.7±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-009  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  0.174
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0893
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.3966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0052
 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):  6.39E-005 Pa (4.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  63.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5516 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.556E+006
      Log Koc:  6.551 

 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 = 3.537 (BCF = 3441)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+007  hours   (1.472E+006 days)
    Half-Life from Model Lake : 3.853E+008  hours   (1.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000315        3.3          1000       
   Water     4.06            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

    Click to predict properties on the Chemicalize site


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