ChemSpider 2D Image | 4-allyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol | C21H18N4S

4-allyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID863819

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[2-(4-methylphenyl)-4-quinolinyl]-4-(2-propen-1-yl)- [ACD/Index Name]
4-Allyl-5-[2-(4-methylphenyl)-4-chinolinyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Allyl-5-[2-(4-méthylphényl)-4-quinoléinyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Allyl-5-[2-(4-methylphenyl)-4-quinolinyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-allyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol
3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
4-Allyl-5-(2-p-tolyl-quinolin-4-yl)-4H-[1,2,4]triazole-3-thiol
5-[2-(4-methylphenyl)(4-quinolyl)]-4-prop-2-enyl-1,2,4-triazole-3-thiol
5-[2-(4-methylphenyl)quinolin-4-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
522598-07-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923460 [DBID]
ZINC00653459 [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: 522.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 109.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 451.21
    ACD/KOC (pH 5.5): 2755.58
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 367.80
    ACD/KOC (pH 7.4): 2246.18
    Polar Surface Area: 73 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 288.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.03899
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.7662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0443
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1570
 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):  6.45E-009 Pa (4.84E-011 mm Hg)
  Log Koa (Koawin est  ): 16.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  465 
       Octanol/air (Koa) model:  8.3E+003 
   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 = 189.2837 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.026E+006
      Log Koc:  6.011 

 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 = 3.943 (BCF = 8777)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+009  hours   (5.952E+007 days)
    Half-Life from Model Lake : 1.558E+010  hours   (6.493E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.0186          1.28         1000       
   Water     3.79            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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