ChemSpider 2D Image | MFCD02739880 | C22H18N4OS

MFCD02739880

  • Molecular FormulaC22H18N4OS
  • Average mass386.470 Da
  • Monoisotopic mass386.120117 Da
  • ChemSpider ID976162

More details:

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

1-Phenyl-2-(5-pyridin-4-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
2-{[4-(4-Methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[4-(4-Methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[4-(4-Méthylphényl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-(4-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-1-phenyl- [ACD/Index Name]
MFCD02739880
2-((4-(4-ME-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)-1-PHENYLETHANONE
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
2-[4-(4-methylphenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]-1-phenylethan-1-one
2-{[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054542 [DBID]
ZINC00897293 [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: 628.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±34.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1017.82
    ACD/KOC (pH 5.5): 4948.53
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1017.95
    ACD/KOC (pH 7.4): 4949.15
    Polar Surface Area: 86 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 308.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-012  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  1.15
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -16.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5986
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0556  (months      )
   Biowin4 (Primary Survey Model) :   3.1855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1557
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  1.22E-007 Pa (9.16E-010 mm Hg)
  Log Koa (Koawin est  ): 20.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  3.24E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2725 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.458 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    :  4.688E+006
      Log Koc:  6.671 

 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 = 1.624 (BCF = 42.04)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.816E+014  hours   (2.007E+013 days)
    Half-Life from Model Lake : 5.254E+015  hours   (2.189E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.71e-008       20.9         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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