ChemSpider 2D Image | 4-Methyl-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole | C18H22N6O3S

4-Methyl-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID12599721

More details:






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

4H-1,2,4-Triazole, 3-[[4-(1,1-dimethylethyl)phenoxy]methyl]-4-methyl-5-[[(4-nitro-1H-pyrazol-1-yl)methyl]thio]- [ACD/Index Name]
4-Methyl-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Methyl-3-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Méthyl-3-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-5-{[(4-nitro-1H-pyrazol-1-yl)méthyl]sulfanyl}-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-({4-methyl-5-[(4-nitropyrazolyl)methylthio](1,2,4-triazol-3-yl)}methoxy)benzene
3-(4-tert-Butyl-phenoxymethyl)-4-methyl-5-(4-nitro-pyrazol-1-ylmethylsulfanyl)-4H-[1,2,4]triazole
3-[(4-tert-butylphenoxy)methyl]-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
3-[(4-tert-butylphenoxy)methyl]-4-methyl-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazole
3-[(4-tert-butylphenoxy)methyl]-4-methyl-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]thio}-4H-1,2,4-triazole
904427-98-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 613.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 324.9±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 435.10
ACD/KOC (pH 5.5): 2693.41
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 435.12
ACD/KOC (pH 7.4): 2693.50
Polar Surface Area: 129 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 300.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-011  (Modified Grain method)
    Subcooled liquid VP: 7.1E-009 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):  0.3014
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.382E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1989
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8699  (months      )
   Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3653
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4064
 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):  9.47E-007 Pa (7.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  2.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0174 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.639E+005
      Log Koc:  5.421 

 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 = 2.547 (BCF = 352.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+010  hours   (9.907E+008 days)
    Half-Life from Model Lake : 2.594E+011  hours   (1.081E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       4.18e-005       5.83         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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