ChemSpider 2D Image | 3-[6-(Diethylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenyl-1-piperazinyl)-1-propanone | C22H29N7O

3-[6-(Diethylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenyl-1-piperazinyl)-1-propanone

  • Molecular FormulaC22H29N7O
  • Average mass407.512 Da
  • Monoisotopic mass407.243347 Da
  • ChemSpider ID20355268

More details:

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

1-Propanone, 3-[6-(diethylamino)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
3-[6-(Diethylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenyl-1-piperazinyl)-1-propanon [German] [ACD/IUPAC Name]
3-[6-(Diethylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenyl-1-piperazinyl)-1-propanone [ACD/IUPAC Name]
3-[6-(Diéthylamino)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phényl-1-pipérazinyl)-1-propanone [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: 1.654
Molar Refractivity: 119.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.78
ACD/KOC (pH 5.5): 215.22
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.87
ACD/KOC (pH 7.4): 216.71
Polar Surface Area: 70 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 325.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-012  (Modified Grain method)
    Subcooled liquid VP: 9.51E-010 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):  3.655
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.734E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -17.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.1037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6819  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3135
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0143
 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):  1.27E-007 Pa (9.51E-010 mm Hg)
  Log Koa (Koawin est  ): 20.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  1.84E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8620 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.368E+005
      Log Koc:  5.136 

 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 = 1.894 (BCF = 78.26)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+016  hours   (6.429E+014 days)
    Half-Life from Model Lake : 1.683E+017  hours   (7.014E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.11e-010       1.1          1000       
   Water     5.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement