ChemSpider 2D Image | 6-{(2E)-2-[(2-Methyl-1H-indol-3-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine | C15H13N7

6-{(2E)-2-[(2-Methyl-1H-indol-3-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC15H13N7
  • Average mass291.311 Da
  • Monoisotopic mass291.123230 Da
  • ChemSpider ID21339305

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-, 2-(1,2,4-triazolo[4,3-b]pyridazin-6-yl)hydrazone [ACD/Index Name]
6-{(2E)-2-[(2-Methyl-1H-indol-3-yl)methylen]hydrazino}[1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
6-{(2E)-2-[(2-Methyl-1H-indol-3-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-{(2E)-2-[(2-Méthyl-1H-indol-3-yl)méthylène]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
2-methyl-3-[(1E)-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}hydrazin-1-ylidene)methyl]-1H-indole
6-((E)-((2-methyl-1H-indol-3-yl)methylene)hydrazono)-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
6-{(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl}[1,2,4]triazolo[4,3-b]pyridazine
673439-19-5 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.785
    Molar Refractivity: 83.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.71
    ACD/KOC (pH 5.5): 354.96
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.87
    ACD/KOC (pH 7.4): 357.18
    Polar Surface Area: 83 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 198.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-008 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):  35.62
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.060E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6635
   Biowin2 (Non-Linear Model)     :   0.3657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0653
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1706
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 16.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  6.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.547E+005
      Log Koc:  5.406 

 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 = 0.633 (BCF = 4.291)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+013  hours   (8.038E+011 days)
    Half-Life from Model Lake : 2.105E+014  hours   (8.769E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.12e-008       1.27         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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