ChemSpider 2D Image | Ethyl 4-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1-piperazinecarboxylate | C17H20FN3O3

Ethyl 4-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1-piperazinecarboxylate

  • Molecular FormulaC17H20FN3O3
  • Average mass333.357 Da
  • Monoisotopic mass333.148865 Da
  • ChemSpider ID817221

More details:

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

1-Piperazinecarboxylic acid, 4-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-, ethyl ester [ACD/Index Name]
4-[2-(5-Fluoro-1H-indol-3-yl)-2-oxoéthyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-[2-(5-Fluoro-1H-indol-3-yl)-2-oxo-ethyl]-piperazine-1-carboxylic acid ethyl ester
Ethyl 4-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[2-(5-fluor-1H-indol-3-yl)-2-oxoethyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
844454-15-5 [RN]
ethyl 4-(2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl)piperazine-1-carboxylate
ethyl 4-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]piperazine-1-carboxylate

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

MLS000557437 [DBID]
SMR000148353 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 22.88
    ACD/KOC (pH 5.5): 322.22
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.11
    ACD/KOC (pH 7.4): 339.55
    Polar Surface Area: 66 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 256.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-007 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):  852.3
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11687 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 :   3.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -14.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3400
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7315  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0618
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5200
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 17.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  3.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.5368 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7708
      Log Koc:  3.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.236 (BCF = 1.721)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.851E+013  hours   (1.188E+012 days)
    Half-Life from Model Lake :  3.11E+014  hours   (1.296E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       5.34e-010       1.42         1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.99e+003 hr

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