ChemSpider 2D Image | 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H12FN3O2S

4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H12FN3O2S
  • Average mass329.349 Da
  • Monoisotopic mass329.063416 Da
  • ChemSpider ID1532694

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(4-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-(4-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol
4-(2H,3H-benzo[e]1,4-dioxan-6-yl)-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol
878420-82-7 [RN]

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

A3984/0169706 [DBID]
BAS 12915190 [DBID]
ZINC02434011 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 462.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 86.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 8.41
    ACD/KOC (pH 5.5): 111.00
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.84
    Polar Surface Area: 78 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 220.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-011  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  33.14
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.139 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7038
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9929  (months      )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0886
 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):  9.52E-007 Pa (7.14E-009 mm Hg)
  Log Koa (Koawin est  ): 10.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.6234 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.237 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.7
      Log Koc:  2.495 

 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 = 1.460 (BCF = 28.84)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+006  hours   (1.306E+005 days)
    Half-Life from Model Lake : 3.419E+007  hours   (1.425E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0184          0.625        1000       
   Water     17              1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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