ChemSpider 2D Image | indol-2-yl 4-methylpiperazinyl ketone | C14H17N3O

indol-2-yl 4-methylpiperazinyl ketone

  • Molecular FormulaC14H17N3O
  • Average mass243.304 Da
  • Monoisotopic mass243.137161 Da
  • ChemSpider ID3276230

More details:






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

1H-Indol-2-yl(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
1H-Indol-2-yl(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
1H-Indol-2-yl(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
indol-2-yl 4-methylpiperazinyl ketone
Methanone, 1H-indol-2-yl(4-methyl-1-piperazinyl)- [ACD/Index Name]
MFCD03839454 [MDL number]
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
(1H-Indol-2-yl)-(4-methyl-piperazin-1-yl)-methanone
[73187-30-1]
1H-indol-2-yl(4-methylpiperazin-1-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28687]
    • Safety:

      20/21/22 Novochemy [NC-28687]
      20/21/36/37/39 Novochemy [NC-28687]
      GHS07; GHS09 Novochemy [NC-28687]
      H304; H332 Novochemy [NC-28687]
      P301+P310; P337+P313 Novochemy [NC-28687]
      R22 Novochemy [NC-28687]
      Warning Novochemy [NC-28687]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.3±25.9 °C
Index of Refraction: 1.650
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.61
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 56.22
Polar Surface Area: 39 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 198.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.45E-006 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):  3481
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -13.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6366
   Biowin2 (Non-Linear Model)     :   0.5055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8434
 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):  0.00046 Pa (3.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00652 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.343 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4382 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2806
      Log Koc:  3.448 

 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 = 0.084 (BCF = 1.212)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+012  hours   (7.476E+010 days)
    Half-Life from Model Lake : 1.957E+013  hours   (8.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.53e-009       1.01         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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