ChemSpider 2D Image | CP-226269 | C18H19FN4

CP-226269

  • Molecular FormulaC18H19FN4
  • Average mass310.369 Da
  • Monoisotopic mass310.159363 Da
  • ChemSpider ID7972486

More details:






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

1H-Indole, 5-fluoro-2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
220941-93-5 [RN]
5-Fluor-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indol [German] [ACD/IUPAC Name]
5-Fluoro-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-indole [ACD/IUPAC Name]
5-Fluoro-2-{[4-(2-pyridinyl)-1-pipérazinyl]méthyl}-1H-indole [French] [ACD/IUPAC Name]
5-fluoro-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
CP-226269
MFCD07363967 [MDL number]
5-Fluoro-2-(4-pyridin-2-yl-piperazin-1-ylmethyl)-1H-indole
5-fluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1521
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1521
      no pictogram Axon Medchem 1521
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1521
      Warning Axon Medchem 1521

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 10.00
ACD/KOC (pH 7.4): 98.56
Polar Surface Area: 35 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 240.9±3.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  422.3
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21290 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7753
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3081
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9234
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  7.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.4614 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.107 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.664E+005
      Log Koc:  5.221 

 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 = 1.474 (BCF = 29.76)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+012  hours   (8.527E+010 days)
    Half-Life from Model Lake : 2.233E+013  hours   (9.303E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.8e-009        0.804        1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr




                    

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