ChemSpider 2D Image | Methyl 3-{[(4-cyclohexyl-1-piperazinyl)acetyl]amino}-4-methoxy-1H-indole-2-carboxylate | C23H32N4O4

Methyl 3-{[(4-cyclohexyl-1-piperazinyl)acetyl]amino}-4-methoxy-1H-indole-2-carboxylate

  • Molecular FormulaC23H32N4O4
  • Average mass428.525 Da
  • Monoisotopic mass428.242371 Da
  • ChemSpider ID1521877

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-(4-cyclohexyl-1-piperazinyl)acetyl]amino]-4-methoxy-, methyl ester [ACD/Index Name]
3-{[2-(4-Cyclohexyl-1-pipérazinyl)acétyl]amino}-4-méthoxy-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[(4-cyclohexyl-1-piperazinyl)acetyl]amino}-4-methoxy-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-3-{[(4-cyclohexyl-1-piperazinyl)acetyl]amino}-4-methoxy-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
844855-77-2 [RN]
methyl 3-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
methyl 3-{[(4-cyclohexylpiperazin-1-yl)acetyl]amino}-4-methoxy-1H-indole-2-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 661.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 11.33
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 66.36
    ACD/KOC (pH 7.4): 523.69
    Polar Surface Area: 87 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 341.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  13.83
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7485.2 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 :   2.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -19.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.8171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7704  (months      )
   Biowin4 (Primary Survey Model) :   3.1650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1981
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9917
 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):  3.2E-009 Pa (2.4E-011 mm Hg)
  Log Koa (Koawin est  ): 21.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  937 
       Octanol/air (Koa) model:  1.03E+009 
   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 = 416.6589 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.483 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    :  2.796E+004
      Log Koc:  4.447 

 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 = 1.254 (BCF = 17.96)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     6E+017  hours   (2.5E+016 days)
    Half-Life from Model Lake : 6.546E+018  hours   (2.727E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       7.93e-010       0.616        1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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