ChemSpider 2D Image | 6-(3,5-Dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one | C10H10N6O

6-(3,5-Dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one

  • Molecular FormulaC10H10N6O
  • Average mass230.226 Da
  • Monoisotopic mass230.091614 Da
  • ChemSpider ID4912236

More details:

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

1,2,4-Triazolo[4,3-b]pyridazin-3(2H)-one, 6-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
6-(3,5-Dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-on [German] [ACD/IUPAC Name]
6-(3,5-Dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one [ACD/IUPAC Name]
6-(3,5-Diméthyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one [French] [ACD/IUPAC Name]
304872-73-9 [RN]
6-(3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
6-(3,5-dimethylpyrazolyl)-4-hydro-2H-1,2,4-triazolino[4,3-e]pyridazin-3-one

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

CBDivE_013437 [DBID]
ZINC00054842 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.800
    Molar Refractivity: 61.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.83
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.28
    Polar Surface Area: 75 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 68.2±7.0 dyne/cm
    Molar Volume: 144.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-007 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):  1358
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1868.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.7096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1307
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1499
 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):  5.37E-005 Pa (4.03E-007 mm Hg)
  Log Koa (Koawin est  ): 11.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0558 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.6720 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.772 Min
   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): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  879.9
      Log Koc:  2.944 

 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 = 0.516 (BCF = 3.284)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+008  hours   (2.19E+007 days)
    Half-Life from Model Lake : 5.735E+009  hours   (2.389E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.17e-005       0.986        1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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