ChemSpider 2D Image | 6-[(2E)-2-Benzylidenehydrazino][1,2,4]triazolo[4,3-b]pyridazine | C12H10N6

6-[(2E)-2-Benzylidenehydrazino][1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC12H10N6
  • Average mass238.248 Da
  • Monoisotopic mass238.096695 Da
  • ChemSpider ID7859674

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(2E)-2-Benzylidenehydrazino][1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-[(2E)-2-Benzylidènehydrazino][1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
6-[(2E)-2-Benzylidenhydrazino][1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
Benzaldehyde, 2-(1,2,4-triazolo[4,3-b]pyridazin-6-yl)hydrazone [ACD/Index Name]
6-[(2E)-2-benzylidenehydrazinyl][1,2,4]triazolo[4,3-b]pyridazine
7229-01-8 [RN]
benzaldehyde [1,2,4]triazolo[4,3-b]pyridazin-6-ylhydrazone
N-[(E)-benzylideneamino]-[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: 1.726
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.55
    ACD/KOC (pH 5.5): 174.01
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.73
    ACD/KOC (pH 7.4): 177.34
    Polar Surface Area: 67 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 174.6±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  3025
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1076e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -10.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3239
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4436 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.507E+004
      Log Koc:  4.399 

 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 = 0.164 (BCF = 1.457)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+009  hours   (1.317E+008 days)
    Half-Life from Model Lake : 3.447E+010  hours   (1.436E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.89e-006       9.02         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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