ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]- | C21H24N8O2S

4H-1,2,4-triazole-3-thiol, 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-

  • Molecular FormulaC21H24N8O2S
  • Average mass452.533 Da
  • Monoisotopic mass452.174286 Da
  • ChemSpider ID12538350

More details:






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

3H-1,2,4-Triazole-3-thione, 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]-2,4-dihydro-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]- [ACD/Index Name]
4-[3,5-Dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[3,5-Dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[3,5-Diméthyl-1-(4-méthylbenzyl)-1H-pyrazol-4-yl]-5-[2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)éthyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-
4-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
4-[3,5-Dimethyl-1-(4-methyl-benzyl)-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-pyrazol-1-yl)-ethyl]-4H-[1,2,4]triazole-3-thiol
4-{3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl}-5-[2-(5-methyl-3-nitropyrazolyl)ethyl]-1,2,4-triazole-3-thiol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 705.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.5±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 29.96
ACD/KOC (pH 5.5): 191.54
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 10.47
Polar Surface Area: 151 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 318.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-014  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.04352
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.263E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -15.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7438  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4454
 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):  4E-009 Pa (3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  750 
       Octanol/air (Koa) model:  6.97E+007 
   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 =  54.2891 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 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    :  1.462E+006
      Log Koc:  6.165 

 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 = 3.022 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+014  hours   (8.901E+012 days)
    Half-Life from Model Lake : 2.331E+015  hours   (9.711E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       4.78e-007       4.73         1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr




                    

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