ChemSpider 2D Image | 6-{(2E)-2-[1-(2-Pyridinyl)ethylidene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine | C12H11N7

6-{(2E)-2-[1-(2-Pyridinyl)ethylidene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC12H11N7
  • Average mass253.263 Da
  • Monoisotopic mass253.107590 Da
  • ChemSpider ID7910817

  • Double-bond stereo - Double-bond stereo

More details:

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

6-{(2E)-2-[1-(2-Pyridinyl)ethyliden]hydrazino}[1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
6-{(2E)-2-[1-(2-Pyridinyl)ethylidene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-{(2E)-2-[1-(2-Pyridinyl)éthylidène]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
6-{(2E)-2-[1-(Pyridin-2-yl)ethylidene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine
Ethanone, 1-(2-pyridinyl)-, 2-(1,2,4-triazolo[4,3-b]pyridazin-6-yl)hydrazone, (1E)- [ACD/Index Name]
6-{(2E)-2-[1-(pyridin-2-yl)ethylidene]hydrazinyl}[1,2,4]triazolo[4,3-b]pyridazine
672895-71-5 [RN]
N-(1-Pyridin-2-yl-ethylidene)-N'-[1,2,4]triazolo[4,3-b]pyridazin-6-yl-hydrazine
N-[(E)-1-pyridin-2-ylethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.744
    Molar Refractivity: 72.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 53.68
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.68
    Polar Surface Area: 80 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 178.5±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-006 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):  2654
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -13.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4724
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7296
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8601 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 0.140 (BCF = 1.381)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+012  hours   (7.827E+010 days)
    Half-Life from Model Lake : 2.049E+013  hours   (8.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.38e-009       11.2         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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