ChemSpider 2D Image | 2-(1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-indol-3-yl)-1-(1-pyrrolidinyl)ethanone | C25H29ClN4O

2-(1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-indol-3-yl)-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID17486395

More details:

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

2-(1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-indol-3-yl)-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-(1-{[4-(3-Chlorophényl)-1-pipérazinyl]méthyl}-1H-indol-3-yl)-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-(1-{[4-(3-Chlorphenyl)-1-piperazinyl]methyl}-1H-indol-3-yl)-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1H-indol-3-yl]-1-(1-pyrrolidinyl)- [ACD/Index Name]
2-(1-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-1H-indol-3-yl)-1-(pyrrolidin-1-yl)ethanone
2-[1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
2-{1-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indol-3-yl}-1-pyrrolidin-1-yl-ethanone
921075-08-3 [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: 658.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.8±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 126.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 188.65
    ACD/KOC (pH 5.5): 1011.33
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 696.94
    ACD/KOC (pH 7.4): 3736.25
    Polar Surface Area: 32 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 341.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.04E-010 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):  0.4068
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -15.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6128  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3993
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1985
 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):  4.05E-008 Pa (3.04E-010 mm Hg)
  Log Koa (Koawin est  ): 20.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74 
       Octanol/air (Koa) model:  3.77E+007 
   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 = 444.0561 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.343 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.705E+006
      Log Koc:  6.232 

 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 = 2.587 (BCF = 386.6)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.121E+014  hours   (1.717E+013 days)
    Half-Life from Model Lake : 4.496E+015  hours   (1.873E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.37e-008       0.578        1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


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