ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone | C23H25N3O3

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID1063129

More details:

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

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-(2-méthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)- [ACD/Index Name]
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)-ethanone
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]-1-(2-methylindol-3-yl)ethan-1-one
396098-42-3 [RN]

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

A4113/0175344 [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: 589.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.3±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 8.57
    ACD/KOC (pH 5.5): 83.86
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 77.85
    ACD/KOC (pH 7.4): 761.79
    Polar Surface Area: 58 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 303.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  447.6
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22945 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -14.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5967  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2111
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7422
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 634.6182 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.135 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2625
      Log Koc:  3.419 

 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 = 0.169 (BCF = 1.477)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+013  hours   (6.277E+011 days)
    Half-Life from Model Lake : 1.643E+014  hours   (6.847E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.21e-007       0.354        1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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