ChemSpider 2D Image | 4H-1,2,4-Triazole-3-thiol, 4-(4-methoxyphenyl)-5-(2-quinolinyl)- | C18H14N4OS

4H-1,2,4-Triazole-3-thiol, 4-(4-methoxyphenyl)-5-(2-quinolinyl)-

  • Molecular FormulaC18H14N4OS
  • Average mass334.395 Da
  • Monoisotopic mass334.088837 Da
  • ChemSpider ID780823

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(4-methoxyphenyl)-5-(2-quinolinyl)- [ACD/Index Name]
4-(4-Méthoxyphényl)-5-(2-quinoléinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-5-(2-quinolinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-thiol, 4-(4-methoxyphenyl)-5-(2-quinolinyl)-
5-(2-Chinolinyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-methoxyphenyl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
4-(4-methoxyphenyl)-5-(2-quinolinyl)-4H-1,2,4-triazole-3-thiol
4-(4-methoxyphenyl)-5-(2-quinolyl)-1,2,4-triazole-3-thiol
4-(4-methoxyphenyl)-5-(quinolin-2-yl)-4H-1,2,4-triazole-3-thiol
4-(4-Methoxy-phenyl)-5-quinolin-2-yl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3212/0136234 [DBID]
BAS 05596302 [DBID]
ZINC00469321 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.2±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±31.8 °C
    Index of Refraction: 1.712
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 4.43
    ACD/KOC (pH 5.5): 42.06
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 10.14
    Polar Surface Area: 82 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 247.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-010 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):  0.3486
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9304
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5876
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1569 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  1.702E+004
      Log Koc:  4.231 

 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 = 1645)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+009  hours   (4.609E+007 days)
    Half-Life from Model Lake : 1.207E+010  hours   (5.027E+008 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       0.0128          1.19         1000       
   Water     8.78            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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