ChemSpider 2D Image | 4-{5-[(4-Nitrobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}pyridine | C20H15N5O2S

4-{5-[(4-Nitrobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}pyridine

  • Molecular FormulaC20H15N5O2S
  • Average mass389.430 Da
  • Monoisotopic mass389.094635 Da
  • ChemSpider ID1141102

More details:

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

4-{5-[(4-Nitrobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}pyridin [German] [ACD/IUPAC Name]
4-{5-[(4-Nitrobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}pyridine [ACD/IUPAC Name]
4-{5-[(4-Nitrobenzyl)sulfanyl]-4-phényl-4H-1,2,4-triazol-3-yl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[5-[[(4-nitrophenyl)methyl]thio]-4-phenyl-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
112632-96-9 [RN]
3-[(4-nitrophenyl)methylthio]-4-phenyl-5-(4-pyridyl)-1,2,4-triazole
325694-24-4 [RN]
4-(5-((4-nitrobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine
4-(5-{[(4-nitrophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine
4-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
More...

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

BIM-0040743.P001 [DBID]
CBMicro_040842 [DBID]
EU-0039336 [DBID]
ZINC01206530 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 660.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.0±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1121.01
    ACD/KOC (pH 5.5): 5302.63
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1121.18
    ACD/KOC (pH 7.4): 5303.41
    Polar Surface Area: 115 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 285.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-010 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):  0.3432
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -15.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2306
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   3.1636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2333
 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):  6.81E-008 Pa (5.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44 
       Octanol/air (Koa) model:  2.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0209 E-12 cm3/molecule-sec
      Half-Life =     0.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.677 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    :  1.936E+007
      Log Koc:  7.287 

 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 = 2.569 (BCF = 370.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+014  hours   (9.294E+012 days)
    Half-Life from Model Lake : 2.433E+015  hours   (1.014E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       6.72e-008       21.4         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement