ChemSpider 2D Image | 4-(2H-1,3-benzodioxol-5-yl)-5-methyl-4H-1,2,4-triazole-3-thiol | C10H9N3O2S

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

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID12869410

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(1,3-benzodioxol-5-yl)-2,4-dihydro-5-methyl- [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-5-méthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2H-1,3-benzodioxol-5-yl)-5-methyl-4H-1,2,4-triazole-3-thiol
669755-93-5 [RN]
4-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazole-5-thione
4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-methyl-1,2,4-triazole-3-thiol
4-(Benzo[d][1,3]dioxol-5-yl)-5-methyl-4H-1,2,4-triazole-3-thiol
4-Benzo[1,3]dioxol-5-yl-5-methyl-4H-[1,2,4]triazole-3-thiol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 428.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.8±31.5 °C
    Index of Refraction: 1.754
    Molar Refractivity: 61.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.39
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.54
    Polar Surface Area: 88 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 149.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.26E-005 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):  307
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -10.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4885
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4140
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7385 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2885
      Log Koc:  3.460 

 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 = 1.074 (BCF = 11.86)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+009  hours   (5.415E+007 days)
    Half-Life from Model Lake : 1.418E+010  hours   (5.907E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       6.2e-006        7.39         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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