ChemSpider 2D Image | N-(2-Ethoxyethyl)-2-[1-(2-fluorobenzyl)-1H-indol-3-yl]-2-oxoacetamide | C21H21FN2O3

N-(2-Ethoxyethyl)-2-[1-(2-fluorobenzyl)-1H-indol-3-yl]-2-oxoacetamide

  • Molecular FormulaC21H21FN2O3
  • Average mass368.401 Da
  • Monoisotopic mass368.153625 Da
  • ChemSpider ID4463770

More details:

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

1H-Indole-3-acetamide, N-(2-ethoxyethyl)-1-[(2-fluorophenyl)methyl]-α-oxo- [ACD/Index Name]
N-(2-Ethoxyethyl)-2-[1-(2-fluorbenzyl)-1H-indol-3-yl]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyethyl)-2-[1-(2-fluorobenzyl)-1H-indol-3-yl]-2-oxoacetamide [ACD/IUPAC Name]
N-(2-Éthoxyéthyl)-2-[1-(2-fluorobenzyl)-1H-indol-3-yl]-2-oxoacétamide [French] [ACD/IUPAC Name]
899370-72-0 [RN]
MFCD07022608
N-(2-ethoxyethyl)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
N-(2-ethoxyethyl)-2-{1-[(2-fluorophenyl)methyl]-1H-indol-3-yl}-2-oxoacetamide
N-(2-ethoxyethyl)-2-{1-[(2-fluorophenyl)methyl]indol-3-yl}-2-oxoacetamide

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

A4011/0171045 [DBID]
ZINC04709129 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.583
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 678.59
    ACD/KOC (pH 5.5): 3702.25
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 678.51
    ACD/KOC (pH 7.4): 3701.83
    Polar Surface Area: 60 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 303.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-009 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):  9.691
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3750
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9152  (months      )
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0715
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8569
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  6.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3788 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6419
      Log Koc:  3.807 

 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 = 1.729 (BCF = 53.58)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.513E+012  hours   (3.547E+011 days)
    Half-Life from Model Lake : 9.287E+013  hours   (3.87E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.79e-007       1.46         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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