ChemSpider 2D Image | 3-tert-Butyl-1H-1,2,4-triazole-5-thiol | C6H11N3S

3-tert-Butyl-1H-1,2,4-triazole-5-thiol

  • Molecular FormulaC6H11N3S
  • Average mass157.237 Da
  • Monoisotopic mass157.067368 Da
  • ChemSpider ID2024592

More details:

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

1H-1,2,4-Triazole-5-thiol, 3-(1,1-dimethylethyl)- [ACD/Index Name]
253-939-5 [EINECS]
38449-51-3 [RN]
3-tert-Butyl-1H-1,2,4-triazole-5-thiol
5-(1,1-Dimethylethyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
5-(2-Methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(tert-Butyl)-1H-1,2,4-triazole-3(2H)-thione
5-(tert-butyl)-4H-1,2,4-triazole-3-thiol
More...

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

Maybridge4_004243 [DBID]
ZINC00115118 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 291.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 130.3±22.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.11
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 133.5±3.0 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  476.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.821E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4888
   Biowin2 (Non-Linear Model)     :   0.2794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0598
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 6.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.000174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5018 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.85
      Log Koc:  1.791 

 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 = 1.256 (BCF = 18.05)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      768.4  hours   (32.02 days)
    Half-Life from Model Lake :       8488  hours   (353.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           2.03         1000       
   Water     22.8            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.202           8.1e+003     0          
     Persistence Time: 941 hr

    Click to predict properties on the Chemicalize site


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