ChemSpider 2D Image | Ethyl 4-[(5-fluoro-1H-indol-2-yl)carbonyl]-1-piperazinecarboxylate | C16H18FN3O3

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

  • Molecular FormulaC16H18FN3O3
  • Average mass319.331 Da
  • Monoisotopic mass319.133209 Da
  • ChemSpider ID4080462

More details:

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

1-Piperazinecarboxylic acid, 4-[(5-fluoro-1H-indol-2-yl)carbonyl]-, ethyl ester [ACD/Index Name]
4-[(5-Fluoro-1H-indol-2-yl)carbonyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(5-fluoro-1H-indol-2-yl)carbonyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(5-fluor-1H-indol-2-yl)carbonyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(5-Fluoro-1H-indole-2-carbonyl)-piperazine-1-carboxylic acid ethyl ester
902042-45-9 [RN]
ethyl 4-(5-fluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate
ethyl 4-[(5-fluoro-1H-indol-2-yl)carbonyl]piperazine-1-carboxylate

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

ZINC05346150 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 525.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.3±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.23
    ACD/KOC (pH 5.5): 143.38
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.23
    ACD/KOC (pH 7.4): 143.38
    Polar Surface Area: 66 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 236.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  172.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  618.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.622E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0752
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9856  (months      )
   Biowin4 (Primary Survey Model) :   3.7995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0242
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6471
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0744 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6208
      Log Koc:  3.793 

 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 = 0.868 (BCF = 7.373)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+011  hours   (6.676E+009 days)
    Half-Life from Model Lake : 1.748E+012  hours   (7.283E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.65e-007       2.31         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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