ChemSpider 2D Image | 4-Ethyl-3-[(4-nitrobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole | C17H16N4O2S

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

  • Molecular FormulaC17H16N4O2S
  • Average mass340.400 Da
  • Monoisotopic mass340.099396 Da
  • ChemSpider ID784640

More details:

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

4-Ethyl-3-[(4-nitrobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Ethyl-3-[(4-nitrobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Éthyl-3-[(4-nitrobenzyl)sulfanyl]-5-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 4-ethyl-3-[[(4-nitrophenyl)methyl]thio]-5-phenyl- [ACD/Index Name]
488093-29-4 [RN]
4-Ethyl-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
4-ethyl-3-[(4-nitrobenzyl)thio]-5-phenyl-4H-1,2,4-triazole
4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
4-ethyl-3-[(4-nitrophenyl)methylthio]-5-phenyl-1,2,4-triazole
4-ethyl-3-{[(4-nitrophenyl)methyl]sulfanyl}-5-phenyl-4H-1,2,4-triazole

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

ZINC00474565 [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: 571.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.2±30.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1071.55
    ACD/KOC (pH 5.5): 5134.21
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1071.61
    ACD/KOC (pH 7.4): 5134.54
    Polar Surface Area: 102 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 259.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.2746
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.834E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4085
   Biowin2 (Non-Linear Model)     :   0.0735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4201
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 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):  5.13E-006 Pa (3.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4794 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+006
      Log Koc:  6.205 

 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 = 2.926 (BCF = 842.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+007  hours   (1.457E+006 days)
    Half-Life from Model Lake : 3.814E+008  hours   (1.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00654         20.6         1000       
   Water     9.41            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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