ChemSpider 2D Image | 6-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine | C17H17F3N6O

6-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC17H17F3N6O
  • Average mass378.352 Da
  • Monoisotopic mass378.141602 Da
  • ChemSpider ID1218530

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

1,2,4-Triazolo[4,3-b]pyridazine, 6-[4-(4-methoxyphenyl)-1-piperazinyl]-3-(trifluoromethyl)- [ACD/Index Name]
6-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-(trifluormethyl)[1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
6-[4-(4-Methoxyphenyl)-1-piperazinyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
6-[4-(4-Méthoxyphényl)-1-pipérazinyl]-3-(trifluorométhyl)[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine
338748-52-0 [RN]
6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
6-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-3-trifluoromethyl-[1,2,4]triazolo[4,3-b]pyridazine
6-[4-(4-methoxyphenyl)piperazino]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_003051 [DBID]
ZINC01389157 [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: 1.640
    Molar Refractivity: 93.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.15
    ACD/KOC (pH 5.5): 61.67
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.47
    ACD/KOC (pH 7.4): 146.00
    Polar Surface Area: 59 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 258.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  2.831
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  745.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5286  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2678
 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):  6.32E-005 Pa (4.74E-007 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2720 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.253E+004
      Log Koc:  4.629 

 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 = 2.156 (BCF = 143.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.475E+010  hours   (2.281E+009 days)
    Half-Life from Model Lake : 5.973E+011  hours   (2.489E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       1.22e-007       1.49         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

    Click to predict properties on the Chemicalize site


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