ChemSpider 2D Image | Ethyl 3-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)-5-fluoro-1H-indole-2-carboxylate | C23H24ClFN4O3

Ethyl 3-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)-5-fluoro-1H-indole-2-carboxylate

  • Molecular FormulaC23H24ClFN4O3
  • Average mass458.913 Da
  • Monoisotopic mass458.152100 Da
  • ChemSpider ID1524272

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-[4-(3-chlorophenyl)-1-piperazinyl]acetyl]amino]-5-fluoro-, ethyl ester [ACD/Index Name]
3-({2-[4-(3-Chlorophényl)-1-pipérazinyl]acétyl}amino)-5-fluoro-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-({[4-(3-chlorophenyl)-1-piperazinyl]acetyl}amino)-5-fluoro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-({[4-(3-chlorphenyl)-1-piperazinyl]acetyl}amino)-5-fluor-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
845666-69-5 [RN]
ethyl 3-({[4-(3-chlorophenyl)piperazin-1-yl]acetyl}amino)-5-fluoro-1H-indole-2-carboxylate
ethyl 3-(2-(4-(3-chlorophenyl)piperazin-1-yl)acetamido)-5-fluoro-1H-indole-2-carboxylate
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-fluoro-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: 697.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 375.9±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2358.11
    ACD/KOC (pH 5.5): 8420.09
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3005.14
    ACD/KOC (pH 7.4): 10730.43
    Polar Surface Area: 78 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 334.3±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.9883
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.262 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 :   5.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -17.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4895
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1479  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2876
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 21.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  5.43E+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 = 269.4084 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.585 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    :  2.065E+005
      Log Koc:  5.315 

 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 = 2.115 (BCF = 130.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+016  hours   (1.035E+015 days)
    Half-Life from Model Lake : 2.709E+017  hours   (1.129E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.42e-008       0.953        1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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