ChemSpider 2D Image | 6-{(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine | C17H16N8

6-{(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC17H16N8
  • Average mass332.362 Da
  • Monoisotopic mass332.149780 Da
  • ChemSpider ID7909975

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-, 2-(1,2,4-triazolo[4,3-b]pyridazin-6-yl)hydrazone [ACD/Index Name]
6-{(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylen]hydrazino}[1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
6-{(2E)-2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-{(2E)-2-[(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)méthylène]hydrazino}[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
6-{(2E)-2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}[1,2,4]triazolo[4,3-b]pyridazine
955869-28-0 [RN]
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-[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: 1.737
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.77
    ACD/KOC (pH 5.5): 323.90
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.28
    ACD/KOC (pH 7.4): 331.15
    Polar Surface Area: 85 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 240.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  141.6
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9540.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.381E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -16.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.7760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1377
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4196
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 18.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  7.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4770 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.553E+005
      Log Koc:  5.191 

 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 = 0.875 (BCF = 7.502)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+015  hours   (5.136E+013 days)
    Half-Life from Model Lake : 1.345E+016  hours   (5.603E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       4.28e-010       4.04         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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