ChemSpider 2D Image | 5-(4-tert-butylphenyl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol | C17H19N3OS

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

  • Molecular FormulaC17H19N3OS
  • Average mass313.417 Da
  • Monoisotopic mass313.124878 Da
  • ChemSpider ID625779

More details:

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

261946-00-3 [RN]
3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-4-(2-furanylmethyl)-2,4-dihydro- [ACD/Index Name]
4-(2-Furylmethyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2-Furylmethyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Furylméthyl)-5-[4-(2-méthyl-2-propanyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 5-[4-(1,1-dimethylethyl)phenyl]-4-(2-furanylmethyl)-
5-(4-tert-butylphenyl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
5-(4-tert-butylphenyl)-4-[(furan-2-yl)methyl]-4H-1,2,4-triazole-3-thiol
5-[4-(tert-Butyl)phenyl]-4-(2-furyl methyl)-4H-1,2,4-triazole-3-thiol
5-[4-(TERT-BUTYL)PHENYL]-4-(2-FURYLMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL
More...

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

Maybridge1_008561 [DBID]
ZINC00115556 [DBID]
ZINC00203436 [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: 409.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.4±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.08
ACD/KOC (pH 5.5): 1978.67
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 236.81
ACD/KOC (pH 7.4): 1655.28
Polar Surface Area: 73 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 258.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  0.136
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2402  (months      )
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0230
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9801
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.9779 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.768E+004
      Log Koc:  4.830 

 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 = 3.697 (BCF = 4979)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.092E+004  hours   (3789 days)
    Half-Life from Model Lake : 9.921E+005  hours   (4.134E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0142          1.05         1000       
   Water     4.18            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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