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ChemSpider 2D Image | 3-Methyl-6-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazine | C13H9F3N4

3-Methyl-6-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC13H9F3N4
  • Average mass278.233 Da
  • Monoisotopic mass278.077942 Da
  • ChemSpider ID97072

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine, 3-methyl-6-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-methyl-6-(3-(trifluoromethyl)phenyl)-[1,2,4]triazolo[4,3-b]pyridazine
3-Methyl-6-[3-(trifluormethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
3-Methyl-6-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
3-Méthyl-6-[3-(trifluorométhyl)phényl][1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine
66548-69-4 [RN]
[66548-69-4] [RN]
1,2,4-Triazolo(4,3-b)pyridazine, 3-methyl-6-(3-(trifluoromethyl)phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 218872 [DBID]
CL-218872 [DBID]
M2922_SIGMA [DBID]
NCGC00025269-01 [DBID]
Tocris-1709 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Benzodiazepine agonist Tocris Bioscience 1709
      Benzodiazepine agonist displaying selectivity for ?1 subunit-containing GABAA receptors (Ki values are 130, 1820, 1530, > 10000, 490 and > 10000 nM for ?1, ?2, ?3, ?4, ?5 and ?6-subunit containing rec eptors respectively). Orally active anxiolytic and anticonvulsant in vivo. Tocris Bioscience 1709
      Benzodiazepine agonist displaying selectivity for ?1 subunit-containing GABAA receptors (Ki values are 130, 1820, 1530, > 10000, 490 and > 10000 nM for ?1, ?2, ?3, ?4, ?5 and ?6-subunit containing receptors respectively). Orally active anxiolytic and anticonvulsant in vivo. Tocris Bioscience 1709
      Benzodiazepine agonist displaying selectivity for alpha1 subunit-containing GABAA receptors (Ki values are 130, 1820, 1530, > 10000, 490 and > 10000 nM for alpha1, alpha2, alpha3, alpha4, alpha5 and alpha6-subunit containing receptors respectively). Orally active anxiolytic and anticonvulsant in vivo. Tocris Bioscience 1709
      GABAA and A-rho Receptors Tocris Bioscience 1709
      Ion Channels Tocris Bioscience 1709
      Ligand-gated Ion Channels Tocris Bioscience 1709

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: 1.615
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.05
ACD/KOC (pH 5.5): 1077.97
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.06
ACD/KOC (pH 7.4): 1077.98
Polar Surface Area: 43 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 194.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  31.04
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1493
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.1034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.00568 Pa (4.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6415 E-12 cm3/molecule-sec
      Half-Life =     4.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.813E+004
      Log Koc:  4.682 

 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 = 1.755 (BCF = 56.89)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+005  hours   (1.474E+004 days)
    Half-Life from Model Lake :  3.86E+006  hours   (1.608E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0138          97.2         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.397           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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