ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 5-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]- | C17H14F3N3O3S

4H-1,2,4-triazole-3-thiol, 5-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-

  • Molecular FormulaC17H14F3N3O3S
  • Average mass397.372 Da
  • Monoisotopic mass397.070801 Da
  • ChemSpider ID21366465

More details:

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

3H-1,2,4-Triazole-3-thione, 5-(3,4-dimethoxyphenyl)-2,4-dihydro-4-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-
5-(3,4-Dimethoxyphenyl)-4-[4-(trifluormethoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-4-[4-(trifluorométhoxy)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
1040705-01-8 [RN]
3-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
5-(3,4-Dimethoxy-phenyl)-4-(4-trifluoromethoxy-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
5-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
5-(3,4-dimethoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 446.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.1±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 17.86
    ACD/KOC (pH 5.5): 169.91
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.22
    ACD/KOC (pH 7.4): 11.59
    Polar Surface Area: 87 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 281.4±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.05821
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.7563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0249
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.4110 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.419E+004
      Log Koc:  4.152 

 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 = 3.571 (BCF = 3727)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.584E+006  hours   (2.327E+005 days)
    Half-Life from Model Lake : 6.092E+007  hours   (2.538E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00812         1.52         1000       
   Water     2.52            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  38.2            3.89e+004    0          
     Persistence Time: 7.74e+003 hr

    Click to predict properties on the Chemicalize site


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