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ChemSpider 2D Image | N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-4-methylbenzamide | C18H17FN2O

N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-4-methylbenzamide

  • Molecular FormulaC18H17FN2O
  • Average mass296.339 Da
  • Monoisotopic mass296.132477 Da
  • ChemSpider ID4965423

More details:

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

Benzamide, N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl- [ACD/Index Name]
N-[2-(5-Fluor-1H-indol-3-yl)ethyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[2-(5-Fluoro-1H-indol-3-yl)éthyl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
879616-33-8 [RN]
N-[2-(5-Fluoro-1H-indol-3-yl)-ethyl]-4-methyl-benzamide
N-[2-(5-fluoroindol-3-yl)ethyl](4-methylphenyl)carboxamide
N1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methylbenzamide

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

ASN 13558696 [DBID]
ZINC04736746 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.0±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 301.08
    ACD/KOC (pH 5.5): 2069.42
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 301.08
    ACD/KOC (pH 7.4): 2069.42
    Polar Surface Area: 45 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 239.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  3.258
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1160
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9628
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3643 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.952E+004
      Log Koc:  4.952 

 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 = 2.544 (BCF = 349.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.163E+009  hours   (3.818E+008 days)
    Half-Life from Model Lake : 9.996E+010  hours   (4.165E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.58e-005       1.35         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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