ChemSpider 2D Image | (5-Chloro-1H-indol-2-yl)(4-ethyl-1-piperazinyl)methanone | C15H18ClN3O

(5-Chloro-1H-indol-2-yl)(4-ethyl-1-piperazinyl)methanone

  • Molecular FormulaC15H18ClN3O
  • Average mass291.776 Da
  • Monoisotopic mass291.113831 Da
  • ChemSpider ID4153827

More details:

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

(5-Chlor-1H-indol-2-yl)(4-ethyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-1H-indol-2-yl)(4-ethyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(5-Chloro-1H-indol-2-yl)(4-éthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5-chloro-1H-indol-2-yl)(4-ethyl-1-piperazinyl)- [ACD/Index Name]
(5-chloro-1H-indol-2-yl)(4-ethylpiperazin-1-yl)methanone
(5-chloro-1H-indol-2-yl)-(4-ethylpiperazin-1-yl)methanone
(5-Chloro-1H-indol-2-yl)-(4-ethyl-piperazin-1-yl)-methanone
(5-chloro-1H-indol-2-yl)(4-ethylpiperazino)methanone
902309-20-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.4±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.95
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 16.85
    ACD/KOC (pH 7.4): 242.07
    Polar Surface Area: 39 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 227.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  198.6
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1592.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -13.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4311
   Biowin2 (Non-Linear Model)     :   0.0641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0388  (months      )
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1243
 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):  8.25E-005 Pa (6.19E-007 mm Hg)
  Log Koa (Koawin est  ): 15.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.744 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9043 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8783
      Log Koc:  3.944 

 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 = 0.958 (BCF = 9.079)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+012  hours   (8.317E+010 days)
    Half-Life from Model Lake : 2.178E+013  hours   (9.074E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       9.37e-009       1.57         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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