ChemSpider 2D Image | 2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone | C20H25N5O2S

2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID6118181

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

2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
2-{[4-Éthyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-méthoxyéthyl)-2,5-diméthyl-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
2-(4-Ethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-[1-(2-methoxy-ethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
2-{[4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
925112-92-1 [RN]
AC1OTM9H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05822601 [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: 631.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.4±34.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.70
    ACD/KOC (pH 5.5): 1715.55
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.73
    ACD/KOC (pH 7.4): 1715.77
    Polar Surface Area: 100 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 319.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  7.097
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1716
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9213  (months      )
   Biowin4 (Primary Survey Model) :   3.0836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0682
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4479
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 18.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  6.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0655 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+005
      Log Koc:  5.323 

 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 = 0.839 (BCF = 6.895)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+014  hours   (4.24E+012 days)
    Half-Life from Model Lake :  1.11E+015  hours   (4.625E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.81e-008       1.54         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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