ChemSpider 2D Image | 5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol | C11H11N3O2S

5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID737259

More details:

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

3H-1,2,4-Triazole-3-thione, 5-(1,3-benzodioxol-5-yl)-4-ethyl-2,4-dihydro- [ACD/Index Name]
5-(1,3-Benzodioxol-5-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-4-éthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
77803-45-3 [RN]
[1,2,4]triazole-3-thiol
3-(1,3-benzodioxol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
3-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl hydrosulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924468 [DBID]
MFCD03467442 [DBID]
ZINC00374943 [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: 434.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.6±31.5 °C
    Index of Refraction: 1.725
    Molar Refractivity: 65.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 22.21
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.44
    Polar Surface Area: 88 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 165.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  578.6
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.42 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 :   1.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -6.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1443
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6405
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 8.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  3.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.6291 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.709 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): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.757 (BCF = 5.71)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.848E+004  hours   (2853 days)
    Half-Life from Model Lake : 7.472E+005  hours   (3.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0312          0.558        1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 820 hr

    Click to predict properties on the Chemicalize site


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