ChemSpider 2D Image | 1-[4-(1H-Indol-3-ylmethyl)-1-piperazinyl]-2-phenoxyethanone | C21H23N3O2

1-[4-(1H-Indol-3-ylmethyl)-1-piperazinyl]-2-phenoxyethanone

  • Molecular FormulaC21H23N3O2
  • Average mass349.426 Da
  • Monoisotopic mass349.179016 Da
  • ChemSpider ID621512

More details:

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

1-[4-(1H-Indol-3-ylmethyl)-1-piperazinyl]-2-phenoxyethanon [German] [ACD/IUPAC Name]
1-[4-(1H-Indol-3-ylmethyl)-1-piperazinyl]-2-phenoxyethanone [ACD/IUPAC Name]
1-[4-(1H-Indol-3-ylméthyl)-1-pipérazinyl]-2-phénoxyéthanone [French] [ACD/IUPAC Name]
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
1-{4-[(1H-INDOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-PHENOXYETHAN-1-ONE
Ethanone, 1-[4-(1H-indol-3-ylmethyl)-1-piperazinyl]-2-phenoxy- [ACD/Index Name]
1-[4-(1H-Indol-3-ylmethyl)-piperazin-1-yl]-2-phenoxy-ethanone
3-{[4-(phenoxyacetyl)-1-piperazinyl]methyl}-1H-indole
383149-13-1 [RN]
AC1LEI0M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0041335 [DBID]
MLS000108388 [DBID]
SMR000104346 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 17.22
    ACD/KOC (pH 5.5): 156.13
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 106.06
    ACD/KOC (pH 7.4): 961.77
    Polar Surface Area: 49 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 279.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.96E-009 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):  198.1
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -15.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8461
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.3430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8261
 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):  9.28E-007 Pa (6.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  5.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.2516 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.24E+005
      Log Koc:  5.350 

 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 = 0.651 (BCF = 4.478)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+014  hours   (7.17E+012 days)
    Half-Life from Model Lake : 1.877E+015  hours   (7.822E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       9.81e-009       0.741        1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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