ChemSpider 2D Image | 2-(7-Methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide | C22H29N7O2

2-(7-Methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide

  • Molecular FormulaC22H29N7O2
  • Average mass423.511 Da
  • Monoisotopic mass423.238281 Da
  • ChemSpider ID20410825

More details:

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

2-(7-Methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamid [German] [ACD/IUPAC Name]
2-(7-Methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide [ACD/IUPAC Name]
2-(7-Méthyl-4-oxo-2-phénylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-méthyl-1-pipérazinyl)propyl]acétamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-d][1,2,4]triazine-5(4H)-acetamide, 7-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-4-oxo-2-phenyl- [ACD/Index Name]
2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

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: 1.667
Molar Refractivity: 120.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.35
Polar Surface Area: 86 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 322.6±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.82E-012 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):  883.8
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3178e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -18.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4736
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7214  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7711
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 18.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  1.01E+006 
   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 = 246.0959 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   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    :  4.301E+004
      Log Koc:  4.634 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.005E+016  hours   (2.919E+015 days)
    Half-Life from Model Lake : 7.642E+017  hours   (3.184E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.04         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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