ChemSpider 2D Image | 3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-quinolinone | C26H25N5O

3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-quinolinone

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID9865090

More details:






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

2(1H)-Quinolinone, 3-[5-(1-piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)- [ACD/Index Name]
3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[5-(1-Pipéridinylméthyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-quinolinone [ACD/IUPAC Name]
3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
306
CHEMBL374662

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

Density: 1.3±0.1 g/cm3
Boiling Point: 765.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.33
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 9.83
ACD/KOC (pH 7.4): 55.85
Polar Surface Area: 77 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 319.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-017  (Modified Grain method)
    Subcooled liquid VP: 3.1E-014 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):  0.7037
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -20.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5508
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9542  (months      )
   Biowin4 (Primary Survey Model) :   3.1541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3829
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3464
 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):  4.13E-012 Pa (3.1E-014 mm Hg)
  Log Koa (Koawin est  ): 24.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+005 
       Octanol/air (Koa) model:  5.09E+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 = 421.9001 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.253 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.146E+006
      Log Koc:  6.059 

 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 = 2.449 (BCF = 281)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.31E+018  hours   (3.462E+017 days)
    Half-Life from Model Lake : 9.065E+019  hours   (3.777E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.94e-008       0.391        1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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