ChemSpider 2D Image | 2-Fluoro-N-({5-(propylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide | C20H18F4N4OS

2-Fluoro-N-({5-(propylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

  • Molecular FormulaC20H18F4N4OS
  • Average mass438.442 Da
  • Monoisotopic mass438.113739 Da
  • ChemSpider ID18357790

More details:

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

2-Fluor-N-({5-(propylsulfanyl)-4-[3-(trifluormethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-({5-(propylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide [ACD/IUPAC Name]
2-Fluoro-N-({5-(propylsulfanyl)-4-[3-(trifluorométhyl)phényl]-4H-1,2,4-triazol-3-yl}méthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[[5-(propylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
2-fluoro-N-((5-(propylthio)-4-(3-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)methyl)benzamide
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
2-fluoro-N-{[5-(propylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
391899-47-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 108.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1081.90
    ACD/KOC (pH 5.5): 5169.73
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1081.89
    ACD/KOC (pH 7.4): 5169.67
    Polar Surface Area: 85 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 321.6±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-009 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):  0.06273
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -14.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5814
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2868
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5302
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 19.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  4.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9454 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.07E+006
      Log Koc:  6.907 

 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 = 3.311 (BCF = 2046)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.81E+012  hours   (2.421E+011 days)
    Half-Life from Model Lake : 6.338E+013  hours   (2.641E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       3.03e-007       15.1         1000       
   Water     2.52            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

    Click to predict properties on the Chemicalize site


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