Found 259 results

Search term: MF = 'C_{23}H_{23}N_{5}S'
ChemSpider 2D Image | 2-(5-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyrazine | C23H23N5S

2-(5-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyrazine

  • Molecular FormulaC23H23N5S
  • Average mass401.527 Da
  • Monoisotopic mass401.167419 Da
  • ChemSpider ID1534247

More details:

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

2-(5-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyrazin [German] [ACD/IUPAC Name]
2-(5-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyrazine [ACD/IUPAC Name]
2-(5-{[4-(2-Méthyl-2-propanyl)benzyl]sulfanyl}-4-phényl-4H-1,2,4-triazol-3-yl)pyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-[5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-4-phenyl-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-(5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)pyrazine
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyrazine
2-{5-[(4-tert-butylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}pyrazine
3-{[4-(tert-butyl)phenyl]methylthio}-4-phenyl-5-pyrazin-2-yl-1,2,4-triazole
896071-64-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 601.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.4±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 122.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.85
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6776.57
    ACD/KOC (pH 5.5): 19223.34
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6776.58
    ACD/KOC (pH 7.4): 19223.34
    Polar Surface Area: 82 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 335.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.06345
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5005
   Biowin2 (Non-Linear Model)     :   0.0680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1217  (months      )
   Biowin4 (Primary Survey Model) :   3.1199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3706
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6712
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  1.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4864 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+007
      Log Koc:  7.114 

 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 = 3.514 (BCF = 3269)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.38E+011  hours   (3.492E+010 days)
    Half-Life from Model Lake : 9.142E+012  hours   (3.809E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       4.93e-006       14.7         1000       
   Water     4.17            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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