ChemSpider 2D Image | 2-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone | C22H25N3O2

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC22H25N3O2
  • Average mass363.453 Da
  • Monoisotopic mass363.194672 Da
  • ChemSpider ID577509

More details:

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

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-(2-méthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)- [ACD/Index Name]
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)-ethanone
2-[4-(2-methoxyphenyl)piperazinyl]-1-(2-methylindol-3-yl)ethan-1-one
871678-06-7 [RN]

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

MLS000080988 [DBID]
SMR000044731 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.3±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 14.96
    ACD/KOC (pH 5.5): 98.98
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 265.13
    ACD/KOC (pH 7.4): 1754.68
    Polar Surface Area: 49 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 302.5±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  18.25
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3574
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7337  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1963
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  9.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.7570 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.613 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.172E+004
      Log Koc:  4.337 

 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 = 1.577 (BCF = 37.76)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+012  hours   (6.56E+010 days)
    Half-Life from Model Lake : 1.717E+013  hours   (7.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.48e-007       0.62         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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