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Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | 2,6-Di-tert-butyl-4-{(E)-[(3-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol | C17H24N4OS

2,6-Di-tert-butyl-4-{(E)-[(3-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID12251950

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Di-tert-butyl-4-{(E)-[(3-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol
3H-1,2,4-Triazole-3-thione, 4-[[(1E)-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]amino]-2,4-dihydro- [ACD/Index Name]
4-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]amino}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-{(E)-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
phenol, 2,6-bis(1,1-dimethylethyl)-4-[(E)-[(3-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl]-
(E)-2,6-di-tert-butyl-4-(((3-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenol
2,6-di-tert-butyl-4-[(1E)-[(3-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl]phenol
2,6-di-tert-butyl-4-[(E)-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)carboximidoyl]phenol
2,6-di-tert-butyl-4-{(E)-[(3-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 246.28
    ACD/KOC (pH 5.5): 892.31
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 15.03
    ACD/KOC (pH 7.4): 54.47
    Polar Surface Area: 102 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 39.0±7.0 dyne/cm
    Molar Volume: 285.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  23.93
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3372
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0966  (months      )
   Biowin4 (Primary Survey Model) :   3.1009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0601
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4823
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  3.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1217 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.605E+006
      Log Koc:  6.205 

 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 = 1.644 (BCF = 44.02)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+008  hours   (6.161E+006 days)
    Half-Life from Model Lake : 1.613E+009  hours   (6.721E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000343        13.4         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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