ChemSpider 2D Image | 1-[(6-Fluoro-1H-indol-1-yl)acetyl]-4-piperidinecarboxamide | C16H18FN3O2

1-[(6-Fluoro-1H-indol-1-yl)acetyl]-4-piperidinecarboxamide

  • Molecular FormulaC16H18FN3O2
  • Average mass303.331 Da
  • Monoisotopic mass303.138306 Da
  • ChemSpider ID21358987

More details:

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

1-[(6-Fluor-1H-indol-1-yl)acetyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(6-Fluoro-1H-indol-1-yl)acetyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[2-(6-Fluoro-1H-indol-1-yl)acétyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-(6-fluoro-1H-indol-1-yl)acetyl]- [ACD/Index Name]
1-[(6-fluoro-1H-indol-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(6-fluoroindol-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(6-Fluoro-indol-1-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-[2-(6-fluoroindolyl)acetyl]piperidine-4-carboxamide
1007656-54-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.8±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 80.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.18
    ACD/KOC (pH 5.5): 142.70
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.18
    ACD/KOC (pH 7.4): 142.70
    Polar Surface Area: 68 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 220.5±7.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  751.4
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.8344  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1914
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1867 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.279E+004
      Log Koc:  4.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.376 (BCF = 2.379)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+011  hours   (1.06E+010 days)
    Half-Life from Model Lake : 2.774E+012  hours   (1.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.56e-006       1.11         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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