ChemSpider 2D Image | 5-[2-(2,5-Dimethylphenyl)-4-quinolinyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C21H20N4S

5-[2-(2,5-Dimethylphenyl)-4-quinolinyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC21H20N4S
  • Average mass360.475 Da
  • Monoisotopic mass360.140869 Da
  • ChemSpider ID863922

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

3H-1,2,4-Triazole-3-thione, 5-[2-(2,5-dimethylphenyl)-4-quinolinyl]-4-ethyl-2,4-dihydro- [ACD/Index Name]
5-[2-(2,5-Dimethylphenyl)-4-chinolinyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[2-(2,5-Diméthylphényl)-4-quinoléinyl]-4-éthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-[2-(2,5-Dimethylphenyl)-4-quinolinyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
3-[2-(2,5-dimethylphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
5-[2-(2,5-dimethylphenyl)(4-quinolyl)]-4-ethyl-1,2,4-triazole-3-thiol
5-[2-(2,5-dimethylphenyl)-4-quinolinyl]-4-ethyl-4H-1,2,4-triazol-3-yl hydrosulfide
5-[2-(2,5-dimethylphenyl)quinolin-4-yl]-4-ethyl-4H-1,2,4-triazole-3-thiol
522598-06-7 [RN]
AC1LKUNV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923661 [DBID]
MLS000704123 [DBID]
SMR000228158 [DBID]
ZINC00653710 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.7±30.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 109.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 648.87
    ACD/KOC (pH 5.5): 3577.86
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 584.82
    ACD/KOC (pH 7.4): 3224.68
    Polar Surface Area: 73 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 287.5±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.6E-011 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):  0.02596
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -10.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.8501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1986  (months      )
   Biowin4 (Primary Survey Model) :   3.3960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2924
 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):  6.13E-009 Pa (4.6E-011 mm Hg)
  Log Koa (Koawin est  ): 16.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  489 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9749 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.197E+005
      Log Koc:  5.964 

 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 = 4.092 (BCF = 1.235e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+009  hours   (5.348E+007 days)
    Half-Life from Model Lake :   1.4E+010  hours   (5.835E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0133          1.51         1000       
   Water     2.32            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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