ChemSpider 2D Image | Methyl 3-{[2-(4-cyclohexyl-1-piperazinyl)propanoyl]amino}-5-methyl-1H-indole-2-carboxylate | C24H34N4O3

Methyl 3-{[2-(4-cyclohexyl-1-piperazinyl)propanoyl]amino}-5-methyl-1H-indole-2-carboxylate

  • Molecular FormulaC24H34N4O3
  • Average mass426.552 Da
  • Monoisotopic mass426.263092 Da
  • ChemSpider ID573510

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-(4-cyclohexyl-1-piperazinyl)-1-oxopropyl]amino]-5-methyl-, methyl ester [ACD/Index Name]
3-{[2-(4-Cyclohexyl-1-pipérazinyl)propanoyl]amino}-5-méthyl-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[2-(4-cyclohexyl-1-piperazinyl)propanoyl]amino}-5-methyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
methyl 3-{[2-(4-cyclohexylpiperazin-1-yl)propanoyl]amino}-5-methyl-1H-indole-2-carboxylate
Methyl-3-{[2-(4-cyclohexyl-1-piperazinyl)propanoyl]amino}-5-methyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
378206-40-7 [RN]
methyl 3-(2-(4-cyclohexylpiperazin-1-yl)propanamido)-5-methyl-1H-indole-2-carboxylate
methyl 3-[2-(4-cyclohexylpiperazin-1-yl)propanoylamino]-5-methyl-1H-indole-2-carboxylate

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

MLS000037457 [DBID]
SMR000040540 [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: 646.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 344.9±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 123.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 5.26
    ACD/KOC (pH 5.5): 31.73
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 215.28
    ACD/KOC (pH 7.4): 1298.82
    Polar Surface Area: 78 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 348.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  2.501
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2298.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -17.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.4635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7581  (months      )
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7334
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 21.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  3.16E+008 
   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 = 357.5484 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.539 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    :  1.052E+005
      Log Koc:  5.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.935 (BCF = 86.1)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+016  hours   (1.008E+015 days)
    Half-Life from Model Lake : 2.638E+017  hours   (1.099E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.05e-008       0.718        1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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