ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C24H23N5OS

N-(2-Ethyl-6-methylphenyl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC24H23N5OS
  • Average mass429.537 Da
  • Monoisotopic mass429.162323 Da
  • ChemSpider ID957265

More details:

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

332376-40-6 [RN]
Acetamide, N-(2-ethyl-6-methylphenyl)-2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-{[4-phényl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-ethyl-6-methylphenyl)-2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
MFCD02048901
N-(2-Ethyl-6-methylphenyl)-2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(2-Ethyl-6-methyl-phenyl)-2-(4-phenyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(6-ethyl-2-methylphenyl)-2-(4-phenyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide

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

BAS 01516517 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2164.46
ACD/KOC (pH 5.5): 8491.83
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2165.11
ACD/KOC (pH 7.4): 8494.40
Polar Surface Area: 98 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 344.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-015  (Modified Grain method)
    Subcooled liquid VP: 2.7E-012 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):  2.272
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.906E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -19.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.7142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8539  (months      )
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3384
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5648
 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):  3.6E-010 Pa (2.7E-012 mm Hg)
  Log Koa (Koawin est  ): 22.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+003 
       Octanol/air (Koa) model:  7.69E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3752 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.369 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    :  1.261E+007
      Log Koc:  7.101 

 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 = 1.956 (BCF = 90.34)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+017  hours   (2.298E+016 days)
    Half-Life from Model Lake : 6.017E+018  hours   (2.507E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       7.21e-009       8.74         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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