ChemSpider 2D Image | 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one | C16H12ClF3N4O

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one

  • Molecular FormulaC16H12ClF3N4O
  • Average mass368.741 Da
  • Monoisotopic mass368.065186 Da
  • ChemSpider ID2885836

More details:

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

2-[3-Chlor-5-(trifluormethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]-5-méthyl-4-(4-méthylphényl)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,4-dihydro-5-methyl-4-(4-methylphenyl)- [ACD/Index Name]
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
860789-68-0 [RN]
MFCD03787273 [MDL number]

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

MLS000541361 [DBID]
SMR000126219 [DBID]
ZINC04089071 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 432.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.20
    ACD/KOC (pH 5.5): 1046.84
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.20
    ACD/KOC (pH 7.4): 1046.84
    Polar Surface Area: 49 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 254.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.4329
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2307
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2689
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0510
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5448 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+005
      Log Koc:  5.011 

 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 = 2.944 (BCF = 879.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.825E+006  hours   (2.011E+005 days)
    Half-Life from Model Lake : 5.264E+007  hours   (2.193E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000827        16.5         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.72            3.89e+004    0          
     Persistence Time: 8.87e+003 hr

    Click to predict properties on the Chemicalize site


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