ChemSpider 2D Image | 3-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole | C17H15N3O2S

3-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole

  • Molecular FormulaC17H15N3O2S
  • Average mass325.385 Da
  • Monoisotopic mass325.088501 Da
  • ChemSpider ID601810

More details:

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

3-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-5-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(1,3-Benzodioxol-5-ylméthyl)sulfanyl]-4-méthyl-5-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[(1,3-benzodioxol-5-ylmethyl)thio]-4-methyl-5-phenyl- [ACD/Index Name]
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
3-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylthio)-4-methyl-5-phenyl-1,2,4-triazol e
3-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylthio)-4-methyl-5-phenyl-1,2,4-triazole
3-[(1,3-benzodioxol-5-ylmethyl)thio]-4-methyl-5-phenyl-4H-1,2,4-triazole
3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfanyl}-4-methyl-5-phenyl-4H-1,2,4-triazole
MFCD01418241

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

A1971/0082911 [DBID]
MLS000085767 [DBID]
SMR000020896 [DBID]
TimTec1_000889 [DBID]
ZINC00060966 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 535.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.9±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.83
    ACD/KOC (pH 5.5): 2318.17
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.87
    ACD/KOC (pH 7.4): 2318.39
    Polar Surface Area: 74 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 239.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  20.51
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0260
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1237
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3316
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.6841 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.051 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7785
      Log Koc:  3.891 

 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 = 1.669 (BCF = 46.68)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.601E+005  hours   (4E+004 days)
    Half-Life from Model Lake : 1.047E+007  hours   (4.364E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.021           0.685        1000       
   Water     17              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.463           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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