Found 1110 results

Search term: MF = 'C_{16}H_{14}FN_{3}O_{2}S'
ChemSpider 2D Image | 5-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-2H-1,2,4-triazole-3-thione | C16H14FN3O2S

5-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-2H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H14FN3O2S
  • Average mass331.365 Da
  • Monoisotopic mass331.079071 Da
  • ChemSpider ID615718

More details:

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

3-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 5-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
5-(3,5-Dimethoxyphenyl)-4-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3,5-Diméthoxyphényl)-4-(4-fluorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-2H-1,2,4-triazole-3-thione
5-(3,5-Dimethoxyphenyl)-4-(4-fluorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
5-(3,5-Dimethoxy-phenyl)-4-(4-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
5-(3,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
525581-60-6 [RN]

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

EU-0080748 [DBID]
ZINC00092041 [DBID]
ZINC01165323 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 461.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.8±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 88.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 11.84
    ACD/KOC (pH 5.5): 122.69
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.07
    Polar Surface Area: 78 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 247.7±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.2805
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8895  (months      )
   Biowin4 (Primary Survey Model) :   3.7428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3191
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2029
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6592 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.098 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1767
      Log Koc:  3.247 

 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 = 3.318 (BCF = 2078)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+006  hours   (8.491E+004 days)
    Half-Life from Model Lake : 2.223E+007  hours   (9.263E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0163          0.97         1000       
   Water     7.12            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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