ChemSpider 2D Image | 6-({4-Ethyl-5-[(3-methoxybenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methoxy)-2-phenyl-3(2H)-pyridazinone | C23H23N5O3S

6-({4-Ethyl-5-[(3-methoxybenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methoxy)-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID1229856

More details:

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

3(2H)-Pyridazinone, 6-[[4-ethyl-5-[[(3-methoxyphenyl)methyl]thio]-4H-1,2,4-triazol-3-yl]methoxy]-2-phenyl- [ACD/Index Name]
6-({4-Ethyl-5-[(3-methoxybenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methoxy)-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-({4-Ethyl-5-[(3-methoxybenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methoxy)-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
6-({4-Éthyl-5-[(3-méthoxybenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}méthoxy)-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
439121-29-6 [RN]
6-((4-ETHYL-5-((3-METHOXYBENZYL)SULFANYL)-4H-1,2,4-TRIAZOL-3-YL)METHOXY)-2-PHENYL-3(2H)-PYRIDAZINONE
6-[(4-ethyl-5-{[(3-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methoxy]-2-phenyl-2,3-dihydropyridazin-3-one
MFCD03012518 [MDL number]

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

MLS000546915 [DBID]
SMR000180113 [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: 644.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.4±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 126.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.92
    ACD/KOC (pH 5.5): 1051.48
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.92
    ACD/KOC (pH 7.4): 1051.50
    Polar Surface Area: 107 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 347.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  0.2136
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -14.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.6621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.2812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4048
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0785
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  4.25E+006 
   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 =  92.1443 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.894E+005
      Log Koc:  5.462 

 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 = 2.768 (BCF = 586.5)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+013  hours   (1.157E+012 days)
    Half-Life from Model Lake :  3.03E+014  hours   (1.262E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.42e-005       2.74         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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