ChemSpider 2D Image | 5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione | C16H22N2OS2

5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione

  • Molecular FormulaC16H22N2OS2
  • Average mass322.489 Da
  • Monoisotopic mass322.117340 Da
  • ChemSpider ID10441929

More details:

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

1,3,4-Thiadiazole-2(3H)-thione, 5-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]- [ACD/Index Name]
5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione
5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
5-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
130116-03-9 [RN]
2,6-di(tert-butyl)-4-(5-sulfanyl-1,3,4-thiadiazol-2-yl)benzenol
2,6-Di-tert-butyl-4-(5-mercapto-[1,3,4]thiadiazol-2-yl)-phenol
2,6-di-tert-butyl-4-(5-sulfanyl-1,3,4-thiadiazol-2-yl)phenol
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3H-[1,3,4]thiadiazole-2-thione
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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: 397.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 194.1±30.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 426.01
    ACD/KOC (pH 5.5): 1713.87
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 26.25
    ACD/KOC (pH 7.4): 105.60
    Polar Surface Area: 102 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 268.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  4.418
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.1153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0289
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 11.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  0.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1979 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.745E+004
      Log Koc:  4.574 

 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 = 2.359 (BCF = 228.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.689E+005  hours   (3.621E+004 days)
    Half-Life from Model Lake : 9.479E+006  hours   (3.95E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0642          3.2          1000       
   Water     10.8            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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