ChemSpider 2D Image | 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE | C26H25FN4O2

3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

  • Molecular FormulaC26H25FN4O2
  • Average mass444.501 Da
  • Monoisotopic mass444.196167 Da
  • ChemSpider ID4484161

More details:






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

3-Fluor-5-(4-morpholinyl)-N-{3-[2-(4-pyridinyl)ethyl]-1H-indol-5-yl}benzamid [German] [ACD/IUPAC Name]
3-Fluoro-5-(4-morpholinyl)-N-{3-[2-(4-pyridinyl)ethyl]-1H-indol-5-yl}benzamide [ACD/IUPAC Name]
3-Fluoro-5-(4-morpholinyl)-N-{3-[2-(4-pyridinyl)éthyl]-1H-indol-5-yl}benzamide [French] [ACD/IUPAC Name]
3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE
Benzamide, 3-fluoro-5-(4-morpholinyl)-N-[3-[2-(4-pyridinyl)ethyl]-1H-indol-5-yl]- [ACD/Index Name]
3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide
Indole derived fragment based inhibitor 23
LI2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 150.88
ACD/KOC (pH 5.5): 826.92
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 639.97
ACD/KOC (pH 7.4): 3507.51
Polar Surface Area: 70 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 335.0±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-015  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  6.708
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -18.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6618
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1284  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1962
 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):  3.6E-010 Pa (2.7E-012 mm Hg)
  Log Koa (Koawin est  ): 23.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+003 
       Octanol/air (Koa) model:  3.1E+010 
   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 = 355.4145 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.668 Min
   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    :  5.278E+005
      Log Koc:  5.722 

 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 = 2.619 (BCF = 416.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+017  hours   (1.302E+016 days)
    Half-Life from Model Lake : 3.409E+018  hours   (1.42E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.37e-009       0.722        1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr




                    

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