ChemSpider 2D Image | Methyl [(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate | C18H19N5O4S

Methyl [(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

  • Molecular FormulaC18H19N5O4S
  • Average mass401.440 Da
  • Monoisotopic mass401.115784 Da
  • ChemSpider ID2554999

More details:

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

[(4-Éthyl-5-{[(6-oxo-1-phényl-1,6-dihydro-3-pyridazinyl)oxy]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl)oxy]methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl [(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl-[(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
439112-34-2 [RN]
methyl 2-[(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydro-3-pyridazinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
methyl 2-[(4-ethyl-5-{[(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
METHYL-2-((4-ETHYL-5-(((6-OXO-1-PHENYL-1,6-DIHYDRO-3-PYRIDAZINYL)OXY)METHYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ACETATE
MFCD03012484 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 581.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.22
    ACD/KOC (pH 5.5): 170.74
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.23
    ACD/KOC (pH 7.4): 170.74
    Polar Surface Area: 124 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 292.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-012  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  35.51
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8587
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0410
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4874
 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):  1.02E-007 Pa (7.63E-010 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  4.9E+004 
   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 =  33.0712 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5044
      Log Koc:  3.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.26E+013  hours   (2.192E+012 days)
    Half-Life from Model Lake : 5.739E+014  hours   (2.391E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       3.68e-007       7.4          1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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