ChemSpider 2D Image | Methyl 5-chloro-3-({[4-(4-nitrobenzyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate | C23H24ClN5O5

Methyl 5-chloro-3-({[4-(4-nitrobenzyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate

  • Molecular FormulaC23H24ClN5O5
  • Average mass485.920 Da
  • Monoisotopic mass485.146606 Da
  • ChemSpider ID3212158

More details:

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

1H-Indole-2-carboxylic acid, 5-chloro-3-[[2-[4-[(4-nitrophenyl)methyl]-1-piperazinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
5-Chloro-3-({2-[4-(4-nitrobenzyl)-1-pipérazinyl]acétyl}amino)-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-chloro-3-({[4-(4-nitrobenzyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-chlor-3-({[4-(4-nitrobenzyl)-1-piperazinyl]acetyl}amino)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
396101-72-7 [RN]
methyl 5-chloro-3-({[4-(4-nitrobenzyl)piperazin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
methyl 5-chloro-3-[[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetyl]amino]-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: 739.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 400.9±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 163.11
    ACD/KOC (pH 5.5): 1042.38
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 382.35
    ACD/KOC (pH 7.4): 2443.38
    Polar Surface Area: 123 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 339.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-013 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):  3.48
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.63 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 :   4.43E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -21.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0026
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4837
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5350
 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):  4.04E-011 Pa (3.03E-013 mm Hg)
  Log Koa (Koawin est  ): 24.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+004 
       Octanol/air (Koa) model:  3.1E+011 
   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 = 224.7164 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  6.475E+005
      Log Koc:  5.811 

 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 = 1.115 (BCF = 13.04)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.913E+020  hours   (1.214E+019 days)
    Half-Life from Model Lake : 3.178E+021  hours   (1.324E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       9.72e-011       1.14         1000       
   Water     14.8            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.17e+003 hr

    Click to predict properties on the Chemicalize site


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