ChemSpider 2D Image | 3-{6-[4-(3-Methoxyphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-propylpropanamide | C22H29N7O2

3-{6-[4-(3-Methoxyphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-propylpropanamide

  • Molecular FormulaC22H29N7O2
  • Average mass423.511 Da
  • Monoisotopic mass423.238281 Da
  • ChemSpider ID13148600

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine-3-propanamide, 6-[4-(3-methoxyphenyl)-1-piperazinyl]-N-propyl- [ACD/Index Name]
3-{6-[4-(3-Methoxyphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-propylpropanamid [German] [ACD/IUPAC Name]
3-{6-[4-(3-Methoxyphenyl)-1-piperazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-propylpropanamide [ACD/IUPAC Name]
3-{6-[4-(3-Méthoxyphényl)-1-pipérazinyl][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-propylpropanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 105.79
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.45
Polar Surface Area: 88 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 325.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-011 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):  3.754
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7424.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -19.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5321
   Biowin2 (Non-Linear Model)     :   0.1263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9591
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 22.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  5.07E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.9039 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.612 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.481E+004
      Log Koc:  4.874 

 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 = 1.793 (BCF = 62.11)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.849E+017  hours   (2.437E+016 days)
    Half-Life from Model Lake : 6.381E+018  hours   (2.659E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.93e-010       0.92         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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