ChemSpider 2D Image | Methyl 3-{[(4-benzyl-1-piperidinyl)acetyl]amino}-5-bromo-1H-indole-2-carboxylate | C24H26BrN3O3

Methyl 3-{[(4-benzyl-1-piperidinyl)acetyl]amino}-5-bromo-1H-indole-2-carboxylate

  • Molecular FormulaC24H26BrN3O3
  • Average mass484.385 Da
  • Monoisotopic mass483.115753 Da
  • ChemSpider ID1473434

More details:

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

1H-Indole-2-carboxylic acid, 5-bromo-3-[[2-[4-(phenylmethyl)-1-piperidinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
3-{[2-(4-Benzyl-1-pipéridinyl)acétyl]amino}-5-bromo-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[(4-benzyl-1-piperidinyl)acetyl]amino}-5-bromo-1H-indole-2-carboxylate [ACD/IUPAC Name]
methyl 3-{[(4-benzylpiperidin-1-yl)acetyl]amino}-5-bromo-1H-indole-2-carboxylate
Methyl-3-{[(4-benzyl-1-piperidinyl)acetyl]amino}-5-brom-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
375357-78-1 [RN]
methyl 3-(2-(4-benzylpiperidin-1-yl)acetamido)-5-bromo-1H-indole-2-carboxylate
methyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 677.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.7±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 126.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 186.45
    ACD/KOC (pH 5.5): 505.04
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5165.13
    ACD/KOC (pH 7.4): 13990.62
    Polar Surface Area: 74 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 340.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-015  (Modified Grain method)
    Subcooled liquid VP: 6.07E-012 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):  0.05042
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.619 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 :   2.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -15.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.7984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7711  (months      )
   Biowin4 (Primary Survey Model) :   3.0781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7960
 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):  8.09E-010 Pa (6.07E-012 mm Hg)
  Log Koa (Koawin est  ): 20.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  2.01E+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 = 138.3563 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   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    :  1.324E+006
      Log Koc:  6.122 

 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 = 3.134 (BCF = 1361)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.521E+014  hours   (1.884E+013 days)
    Half-Life from Model Lake : 4.932E+015  hours   (2.055E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       3.25e-006       1.86         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

    Click to predict properties on the Chemicalize site


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