ChemSpider 2D Image | N-(4-Fluorobenzyl)-2-(2-methyl-1H-indol-1-yl)acetamide | C18H17FN2O

N-(4-Fluorobenzyl)-2-(2-methyl-1H-indol-1-yl)acetamide

  • Molecular FormulaC18H17FN2O
  • Average mass296.339 Da
  • Monoisotopic mass296.132477 Da
  • ChemSpider ID5656884

More details:

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

1H-Indole-1-acetamide, N-[(4-fluorophenyl)methyl]-2-methyl- [ACD/Index Name]
N-(4-Fluorbenzyl)-2-(2-methyl-1H-indol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2-(2-methyl-1H-indol-1-yl)acetamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2-(2-méthyl-1H-indol-1-yl)acétamide [French] [ACD/IUPAC Name]
767319-17-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(4-Fluoro-benzyl)-2-(2-methyl-indol-1-yl)-acetamide
N-[(4-FLUOROPHENYL)METHYL]-2-(2-METHYL-1H-INDOL-1-YL)ACETAMIDE
N-[(4-fluorophenyl)methyl]-2-(2-methylindol-1-yl)acetamide

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

ZINC04711069 [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: 537.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.09
    ACD/KOC (pH 5.5): 1599.52
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.09
    ACD/KOC (pH 7.4): 1599.52
    Polar Surface Area: 34 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 251.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3.692
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0613
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9438
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1415 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.191E+005
      Log Koc:  5.341 

 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 = 2.495 (BCF = 312.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+009  hours   (6.412E+007 days)
    Half-Life from Model Lake : 1.679E+010  hours   (6.994E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.87e-005       1.2          1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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