ChemSpider 2D Image | (2E)-2-Cyano-3-{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}-N-methylacrylamide | C21H18FN3O2

(2E)-2-Cyano-3-{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}-N-methylacrylamide

  • Molecular FormulaC21H18FN3O2
  • Average mass363.385 Da
  • Monoisotopic mass363.138306 Da
  • ChemSpider ID962515

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-{1-[2-(4-fluorphenoxy)ethyl]-1H-indol-3-yl}-N-methylacrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}-N-methylacrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-{1-[2-(4-fluorophénoxy)éthyl]-1H-indol-3-yl}-N-méthylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl]-N-methyl-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}-N-methylprop-2-enamide
(2E)-2-CYANO-3-{1-[2-(4-FLUOROPHENOXY)ETHYL]INDOL-3-YL}-N-METHYLPROP-2-ENAMIDE
(E)-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]-N-methylprop-2-enamide
2-Cyano-3-{1-[2-(4-fluoro-phenoxy)-ethyl]-1H-indol-3-yl}-N-methyl-acrylamide
347329-48-0 [RN]

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

BAS 02559491 [DBID]
ZINC00872779 [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: 642.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.3±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.06
    ACD/KOC (pH 5.5): 2132.90
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.06
    ACD/KOC (pH 7.4): 2132.89
    Polar Surface Area: 67 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 303.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.62E-010 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):  0.8176
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -14.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4136
   Biowin2 (Non-Linear Model)     :   0.0431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7945  (months      )
   Biowin4 (Primary Survey Model) :   3.5543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5138
 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):  7.49E-008 Pa (5.62E-010 mm Hg)
  Log Koa (Koawin est  ): 19.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  2.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2432 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.984E+005
      Log Koc:  5.297 

 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 = 2.486 (BCF = 306.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.671E+013  hours   (1.53E+012 days)
    Half-Life from Model Lake : 4.005E+014  hours   (1.669E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       3.6e-007        1.47         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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