ChemSpider 2D Image | 5-[(4-tert-Butylbenzyl)sulfanyl]-3-methyl-1H-1,2,4-triazole | C14H19N3S

5-[(4-tert-Butylbenzyl)sulfanyl]-3-methyl-1H-1,2,4-triazole

  • Molecular FormulaC14H19N3S
  • Average mass261.386 Da
  • Monoisotopic mass261.129974 Da
  • ChemSpider ID641041

More details:

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

1H-1,2,4-Triazole, 5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3-methyl- [ACD/Index Name]
3-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
3-Méthyl-5-{[4-(2-méthyl-2-propanyl)benzyl]sulfanyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
5-[(4-tert-Butylbenzyl)sulfanyl]-3-methyl-1H-1,2,4-triazole
3-[(4-tert-butylphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
4-tert-butylbenzyl 3-methyl-1H-1,2,4-triazol-5-yl sulfide
5-((4-(tert-butyl)benzyl)thio)-3-methyl-1H-1,2,4-triazole
5-[(4-tert-butylbenzyl)thio]-3-methyl-1H-1,2,4-triazole
5-{[4-(tert-butyl)phenyl]methylthio}-3-methyl-1H-1,2,4-triazole
More...

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

ZINC00148910 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 433.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±29.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 867.98
    ACD/KOC (pH 5.5): 4414.29
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 862.57
    ACD/KOC (pH 7.4): 4386.78
    Polar Surface Area: 67 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 227.6±5.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-007  (Modified Grain method)
    Subcooled liquid VP: 5.4E-006 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):  2.683
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.1360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4977
 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):  0.00072 Pa (5.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8355 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+005
      Log Koc:  5.116 

 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 = 2.800 (BCF = 630.8)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+004  hours   (3867 days)
    Half-Life from Model Lake : 1.013E+006  hours   (4.219E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0697          18.6         1000       
   Water     10.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  8.81            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement