ChemSpider 2D Image | 2-[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine | C15H11F3N4S

2-[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine

  • Molecular FormulaC15H11F3N4S
  • Average mass336.335 Da
  • Monoisotopic mass336.065643 Da
  • ChemSpider ID3367074

More details:

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

2-[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-[(4-Methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-[(4-Méthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-5-(trifluoromethyl)- [ACD/Index Name]
2-[(4-METHYL-5-PHENYL-1,2,4-TRIAZOL-3-YL)SULFANYL]-5-(TRIFLUOROMETHYL)PYRIDINE
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-5-(trifluoromethyl)pyridine
MFCD01871188

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.8±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 84.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 608.86
    ACD/KOC (pH 5.5): 3425.79
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 608.87
    ACD/KOC (pH 7.4): 3425.83
    Polar Surface Area: 69 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 241.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-006 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):  6.044
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -6.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0405
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7508  (months      )
   Biowin4 (Primary Survey Model) :   3.0742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2037
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8523
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1028 E-12 cm3/molecule-sec
      Half-Life =     2.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.557E+005
      Log Koc:  5.745 

 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 = 2.089 (BCF = 122.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+005  hours   (6936 days)
    Half-Life from Model Lake : 1.816E+006  hours   (7.568E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0422          62.6         1000       
   Water     9.22            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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