ChemSpider 2D Image | 4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole | C18H18N4O2S

4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole

  • Molecular FormulaC18H18N4O2S
  • Average mass354.426 Da
  • Monoisotopic mass354.115051 Da
  • ChemSpider ID1106424

More details:

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

4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Éthyl-3-(4-méthylphényl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-ethyl-3-(4-methylphenyl)-5-[[(4-nitrophenyl)methyl]thio]- [ACD/Index Name]
488706-89-4 [RN]
4-ethyl-3-(4-methylphenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
4-ethyl-3-(4-methylphenyl)-5-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazole
4-Ethyl-3-(4-nitro-benzylsulfanyl)-5-p-tolyl-4H-[1,2,4]triazole
4-ethyl-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylthio]-1,2,4-triazole

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

ZINC01148907 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.0±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1915.79
    ACD/KOC (pH 5.5): 7781.97
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1915.97
    ACD/KOC (pH 7.4): 7782.72
    Polar Surface Area: 102 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 275.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.07705
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3284
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1715  (months      )
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4285
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5741
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  32.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3804 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+006
      Log Koc:  6.415 

 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 = 3.347 (BCF = 2224)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.242E+007  hours   (1.351E+006 days)
    Half-Life from Model Lake : 3.537E+008  hours   (1.474E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00741         19.2         1000       
   Water     5.13            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  27.2            1.3e+004     0          
     Persistence Time: 3.81e+003 hr

    Click to predict properties on the Chemicalize site


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