ChemSpider 2D Image | 1-{[1-(4-Ethyl-1-piperazinyl)-1-oxo-2-propanyl]sulfanyl}-4-(4-methylbenzyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one | C26H30N6O2S

1-{[1-(4-Ethyl-1-piperazinyl)-1-oxo-2-propanyl]sulfanyl}-4-(4-methylbenzyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

  • Molecular FormulaC26H30N6O2S
  • Average mass490.620 Da
  • Monoisotopic mass490.215088 Da
  • ChemSpider ID4026922

More details:

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

[1,2,4]Triazolo[4,3-a]quinazolin-5(4H)-one, 1-[[2-(4-ethyl-1-piperazinyl)-1-methyl-2-oxoethyl]thio]-4-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-{[1-(4-Ethyl-1-piperazinyl)-1-oxo-2-propanyl]sulfanyl}-4-(4-methylbenzyl)[1,2,4]triazolo[4,3-a]chinazolin-5(4H)-on [German] [ACD/IUPAC Name]
1-{[1-(4-Ethyl-1-piperazinyl)-1-oxo-2-propanyl]sulfanyl}-4-(4-methylbenzyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [ACD/IUPAC Name]
1-{[1-(4-Éthyl-1-pipérazinyl)-1-oxo-2-propanyl]sulfanyl}-4-(4-méthylbenzyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [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: 734.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.9±35.7 °C
Index of Refraction: 1.691
Molar Refractivity: 140.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 66.36
ACD/KOC (pH 5.5): 365.43
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 590.35
ACD/KOC (pH 7.4): 3250.63
Polar Surface Area: 100 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 367.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-016  (Modified Grain method)
    Subcooled liquid VP: 5.22E-013 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):  0.01424
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -20.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.4449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4491
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2961
 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):  6.96E-011 Pa (5.22E-013 mm Hg)
  Log Koa (Koawin est  ): 24.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+004 
       Octanol/air (Koa) model:  6.32E+011 
   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 = 145.8761 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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    :  1.277E+006
      Log Koc:  6.106 

 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 = 2.592 (BCF = 391)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.165E+018  hours   (2.985E+017 days)
    Half-Life from Model Lake : 7.816E+019  hours   (3.257E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       1.12e-009       1.76         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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