ChemSpider 2D Image | 6-(3,5-Dimethyl-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine | C10H10N6

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

  • Molecular FormulaC10H10N6
  • Average mass214.227 Da
  • Monoisotopic mass214.096695 Da
  • ChemSpider ID612113

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine, 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 [German] [ACD/IUPAC Name]
6-(3,5-Dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-(3,5-Diméthyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
6-(3,5-Dimethyl-pyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
52494-56-1 [RN]
6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
6-(3,5-dimethylpyrazolyl)-4-hydro-1,2,4-triazolo[4,3-e]pyridazine
AC1LDVUF
AGN-PC-0JV5NM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2198/0092497 [DBID]
BAS 01060284 [DBID]
CBDivE_013303 [DBID]
Enamine_000733 [DBID]
ZINC00084067 [DBID]

    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: 1.766
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.58
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 68.58
    Polar Surface Area: 61 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 146.8±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  7102
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9229e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.7541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1906
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0092 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): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.9
      Log Koc:  2.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.517E+010  hours   (3.132E+009 days)
    Half-Life from Model Lake :   8.2E+011  hours   (3.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.54e-007       1.27         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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