ChemSpider 2D Image | 5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol | C18H19N3S

5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC18H19N3S
  • Average mass309.429 Da
  • Monoisotopic mass309.129974 Da
  • ChemSpider ID580968

More details:

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

124998-67-0 [RN]
3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-phenyl- [ACD/Index Name]
5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
5-[4-(2-Methyl-2-propanyl)phenyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[4-(2-Methyl-2-propanyl)phenyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[4-(2-Méthyl-2-propanyl)phényl]-4-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
MFCD00883956 [MDL number]
3-(4-TERT-BUTYLPHENYL)-4-PHENYL-1H-1,2,4-TRIAZOLE-5-THIONE
5-(4-(tert-Butyl)phenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
5-(4-tert-butylphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12893039 [DBID]
BAS 00914158 [DBID]
ZINC00010247 [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: 405.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.1±26.8 °C
    Index of Refraction: 1.628
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 134.32
    ACD/KOC (pH 5.5): 921.46
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 5.96
    ACD/KOC (pH 7.4): 40.88
    Polar Surface Area: 60 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 268.5±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  0.01805
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -4.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0610
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9454
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2101 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.537E+004
      Log Koc:  4.187 

 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 = 4.509 (BCF = 3.229e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3113  hours   (129.7 days)
    Half-Life from Model Lake : 3.411E+004  hours   (1421 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.018           1.19         1000       
   Water     2.3             900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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