ChemSpider 2D Image | 5-(4-Fluorophenyl)-6-[2-(4-methyl-1-piperazinyl)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine | C19H23FN6S

5-(4-Fluorophenyl)-6-[2-(4-methyl-1-piperazinyl)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H23FN6S
  • Average mass386.490 Da
  • Monoisotopic mass386.168884 Da
  • ChemSpider ID1228442

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(4-fluorophenyl)-6-[2-(4-methyl-1-piperazinyl)ethyl]-2-(methylthio)- [ACD/Index Name]
5-(4-Fluorophenyl)-6-[2-(4-methyl-1-piperazinyl)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-(4-Fluorophényl)-6-[2-(4-méthyl-1-pipérazinyl)éthyl]-2-(méthylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-6-[2-(4-methyl-1-piperazinyl)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
1-{2-[5-(4-fluorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl}-4-methylpiperazine
5-(4-fluorophenyl)-6-[2-(4-methylpiperazino)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
860612-12-0 [RN]
MFCD04124206 [MDL number]

    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: 1.680
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.70
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 25.14
    ACD/KOC (pH 7.4): 262.63
    Polar Surface Area: 75 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 286.5±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  280.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6591  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5258
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 18.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  8.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.7472 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.736E+005
      Log Koc:  5.889 

 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 = 1.220 (BCF = 16.61)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.481E+014  hours   (2.284E+013 days)
    Half-Life from Model Lake : 5.979E+015  hours   (2.491E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       6.81e-010       1.33         1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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