ChemSpider 2D Image | 5-Benzyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H12F3N3S

5-Benzyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H12F3N3S
  • Average mass335.347 Da
  • Monoisotopic mass335.070404 Da
  • ChemSpider ID2094706

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(phenylmethyl)-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Benzyl-4-[3-(trifluormethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Benzyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Benzyl-4-[3-(trifluorométhyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

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

ZINC00159499 [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: 409.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.4±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 66.53
ACD/KOC (pH 5.5): 576.74
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 25.45
Polar Surface Area: 60 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 247.6±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.17E-008 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):  0.03102
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.0866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.2313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4943
 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):  8.23E-006 Pa (6.17E-008 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1718 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.777E+004
      Log Koc:  4.444 

 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 = 4.158 (BCF = 1.44e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      726.3  hours   (30.26 days)
    Half-Life from Model Lake :       8077  hours   (336.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0645          9.11         1000       
   Water     2.12            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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