ChemSpider 2D Image | 5-chloro-1,3-dimethyl-2-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-indole | C20H21ClN4O

5-chloro-1,3-dimethyl-2-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-indole

  • Molecular FormulaC20H21ClN4O
  • Average mass368.860 Da
  • Monoisotopic mass368.140381 Da
  • ChemSpider ID17579436

More details:

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

(5-Chlor-1,3-dimethyl-1H-indol-2-yl)[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Chloro-1,3-dimethyl-1H-indol-2-yl)[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Chloro-1,3-diméthyl-1H-indol-2-yl)[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
5-chloro-1,3-dimethyl-2-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-indole
Methanone, (5-chloro-1,3-dimethyl-1H-indol-2-yl)[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
(5-Chloro-1,3-dimethyl-1H-indol-2-yl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
(5-chloro-1,3-dimethyl-1H-indol-2-yl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
(5-chloro-1,3-dimethylindol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
5-chloro-1,3-dimethyl-2-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-indole
940995-01-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.69
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 7.43
    ACD/KOC (pH 7.4): 72.23
    Polar Surface Area: 41 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 282.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.9313
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -14.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2945
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1925
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1673
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 19.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  4.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2631 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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    :  6.717E+004
      Log Koc:  4.827 

 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 = 2.644 (BCF = 440.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+013  hours   (1.716E+012 days)
    Half-Life from Model Lake : 4.493E+014  hours   (1.872E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       4.82e-009       1.7          1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

    Click to predict properties on the Chemicalize site


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