ChemSpider 2D Image | 5-[1-(4-tert-Butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol | C16H23N3OS

5-[1-(4-tert-Butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID12560689

More details:






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

3H-1,2,4-Triazole-3-thione, 5-[1-[4-(1,1-dimethylethyl)phenoxy]ethyl]-4-ethyl-2,4-dihydro- [ACD/Index Name]
4-Ethyl-5-{1-[4-(2-methyl-2-propanyl)phenoxy]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-{1-[4-(2-methyl-2-propanyl)phenoxy]ethyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-{1-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[1-(4-tert-Butylphenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
3-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
5-(1-(4-(tert-Butyl)phenoxy)ethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
861241-14-7 [RN]

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

MFCD04968912 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 460.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 88.20
ACD/KOC (pH 5.5): 473.92
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.02
ACD/KOC (pH 7.4): 32.34
Polar Surface Area: 79 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 269.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.5184
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -5.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5501
   Biowin2 (Non-Linear Model)     :   0.3093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1409
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0406
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5020 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+005
      Log Koc:  5.204 

 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 = 3.216 (BCF = 1643)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+004  hours   (620.7 days)
    Half-Life from Model Lake : 1.626E+005  hours   (6777 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.129           6.5          1000       
   Water     9.87            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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