4-[(E)-(4-Isopropylbenzylidene)amino]-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Molecular FormulaC₁₆H₁₈N₆S
Average mass326.419 Da
Monoisotopic mass326.131378 Da
ChemSpider ID21342481

- Double-bond stereo

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Names and Synonyms

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[[(1E)-[4-(1-methylethyl)phenyl]methylene]amino]-5-(5-methyl-1H-pyrazol-3-yl)- [ACD/Index Name]

4-[(E)-(4-Isopropylbenzyliden)amino]-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]

4-[(E)-(4-Isopropylbenzylidene)amino]-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]

4-[(E)-(4-Isopropylbenzylidène)amino]-5-(5-méthyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

1037569-48-4 [RN]

3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

5-(5-methyl-1H-pyrazol-3-yl)-4-({(E)-[4-(propan-2-yl)phenyl]methylidene}amino)-4H-1,2,4-triazole-3-thiol

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	572.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	85.8±3.0 kJ/mol
Flash Point:	299.9±32.9 °C
Index of Refraction:	1.699
Molar Refractivity:	94.6±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.53
ACD/LogD (pH 5.5):	3.02
ACD/BCF (pH 5.5):	69.68
ACD/KOC (pH 5.5):	397.81
ACD/LogD (pH 7.4):	1.44
ACD/BCF (pH 7.4):	1.83
ACD/KOC (pH 7.4):	10.45
Polar Surface Area:	111 Å²
Polarizability:	37.5±0.5 10^-24cm³
Surface Tension:	48.6±7.0 dyne/cm
Molar Volume:	245.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  24.84
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.3841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1951
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2203
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2858 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.384E+005
      Log Koc:  5.529 

 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 = 1.589 (BCF = 38.78)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.041E+008  hours   (3.767E+007 days)
    Half-Life from Model Lake : 9.863E+009  hours   (4.11E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000966        1.48         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site

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4-[(E)-(4-Isopropylbenzylidene)amino]-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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