ChemSpider 2D Image | 4-(4-Methyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine | C16H13F3N4S

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

  • Molecular FormulaC16H13F3N4S
  • Average mass350.361 Da
  • Monoisotopic mass350.081299 Da
  • ChemSpider ID11075260

More details:

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

4-(4-Methyl-5-{[4-(trifluormethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridin [German] [ACD/IUPAC Name]
4-(4-Methyl-5-{[4-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine [ACD/IUPAC Name]
4-(4-Méthyl-5-{[4-(trifluorométhyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[4-methyl-5-[[[4-(trifluoromethyl)phenyl]methyl]thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.49
ACD/KOC (pH 5.5): 2163.99
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.54
ACD/KOC (pH 7.4): 2164.27
Polar Surface Area: 69 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 257.3±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.679
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0942
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6978  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3011
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1378 E-12 cm3/molecule-sec
      Half-Life =     1.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+006
      Log Koc:  6.011 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+007  hours   (6.815E+005 days)
    Half-Life from Model Lake : 1.784E+008  hours   (7.435E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000219        28.1         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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