ChemSpider 2D Image | Ethyl 1-butyl-5-hydroxy-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-1H-indole-3-carboxylate | C22H33N3O3

Ethyl 1-butyl-5-hydroxy-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-1H-indole-3-carboxylate

  • Molecular FormulaC22H33N3O3
  • Average mass387.516 Da
  • Monoisotopic mass387.252197 Da
  • ChemSpider ID1473924

More details:

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

1-Butyl-5-hydroxy-2-méthyl-4-[(4-méthyl-1-pipérazinyl)méthyl]-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 1-butyl-5-hydroxy-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-butyl-5-hydroxy-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-butyl-5-hydroxy-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-butyl-3-ethoxycarbonyl-2-methyl-4-[(4-methylpiperazin-1-ium-1-yl)methyl]indol-5-olate
433251-89-9 [RN]
ethyl 1-butyl-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-indole-3-carboxylate
ethyl 1-butyl-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate

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

A2993/0126119 [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: 533.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 276.5±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 14.79
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 79.77
    ACD/KOC (pH 7.4): 620.35
    Polar Surface Area: 58 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 331.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  79.42
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6056
   Biowin2 (Non-Linear Model)     :   0.6151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5636
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 19.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  5.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.5027 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.721 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.407E+005
      Log Koc:  5.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.231 (BCF = 170.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+014  hours   (6.96E+012 days)
    Half-Life from Model Lake : 1.822E+015  hours   (7.593E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.81e-008       0.657        1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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