ChemSpider 2D Image | 2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4-ol | C22H30N6O4S


  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID8110222

More details:

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

2-{2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-on [German] [ACD/IUPAC Name]
2-{2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [ACD/IUPAC Name]
2-{2-Éthoxy-5-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}-5-méthyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [French] [ACD/IUPAC Name]
Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl- [ACD/Index Name]
imidazo[5,1-f][1,2,4]triazin-4-ol, 2-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 685.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 56.08
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.58
ACD/KOC (pH 7.4): 222.76
Polar Surface Area: 118 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 339.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-019  (Modified Grain method)
    Subcooled liquid VP: 2.87E-015 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):  11.34
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -19.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.0724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6878  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4000
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5074
 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):  3.83E-013 Pa (2.87E-015 mm Hg)
  Log Koa (Koawin est  ): 21.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+006 
       Octanol/air (Koa) model:  8.2E+008 
   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 = 160.2907 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 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    :  5.592E+005
      Log Koc:  5.748 

 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 = 1.070 (BCF = 11.74)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.736E+017  hours   (3.64E+016 days)
    Half-Life from Model Lake :  9.53E+018  hours   (3.971E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.5e-006        1.6          1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.96e+003 hr


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