ChemSpider 2D Image | (2E)-3-[1-(2-Anilino-2-oxoethyl)-1H-indol-3-yl]-2-cyano-N-(3-ethoxyphenyl)acrylamide | C28H24N4O3

(2E)-3-[1-(2-Anilino-2-oxoethyl)-1H-indol-3-yl]-2-cyano-N-(3-ethoxyphenyl)acrylamide

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID1143510

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[1-(2-Anilino-2-oxoethyl)-1H-indol-3-yl]-2-cyan-N-(3-ethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-[1-(2-Anilino-2-oxoethyl)-1H-indol-3-yl]-2-cyano-N-(3-ethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-[1-(2-Anilino-2-oxoéthyl)-1H-indol-3-yl]-2-cyano-N-(3-éthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
1H-Indole-1-acetamide, 3-[(1E)-2-cyano-3-[(3-ethoxyphenyl)amino]-3-oxo-1-propen-1-yl]-N-phenyl- [ACD/Index Name]
(2E)-2-CYANO-N-(3-ETHOXYPHENYL)-3-{1-[(PHENYLCARBAMOYL)METHYL]-1H-INDOL-3-YL}PROP-2-ENAMIDE
(2E)-2-CYANO-N-(3-ETHOXYPHENYL)-3-{1-[(PHENYLCARBAMOYL)METHYL]INDOL-3-YL}PROP-2-ENAMIDE
(2E)-2-cyano-N-(3-ethoxyphenyl)-3-{1-[2-oxo-2-(phenylamino)ethyl]-1H-indol-3-yl}prop-2-enamide
(E)-3-[1-(2-anilino-2-oxoethyl)indol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide
2-Cyano-N-(3-ethoxy-phenyl)-3-(1-phenylcarbamoylmethyl-1H-indol-3-yl)-acrylamide
3-[1-(2-Anilino-2-oxoethyl)-1H-indol-3-yl]-2-cyano-N-(3-ethoxyphenyl)acrylamide [ACD/IUPAC Name]
More...

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

BIM-0043212.P001 [DBID]
ZINC01211100 [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: 784.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 428.2±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 136.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1661.91
    ACD/KOC (pH 5.5): 7029.19
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1661.39
    ACD/KOC (pH 7.4): 7027.03
    Polar Surface Area: 96 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 385.9±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-018  (Modified Grain method)
    Subcooled liquid VP: 3.85E-015 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):  0.01425
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044605 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 :   1.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.104E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -18.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5137
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3406
 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):  5.13E-013 Pa (3.85E-015 mm Hg)
  Log Koa (Koawin est  ): 23.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+006 
       Octanol/air (Koa) model:  1.46E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.5244 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.601 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.579E+005
      Log Koc:  5.933 

 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 = 3.504 (BCF = 3191)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+017  hours   (4.418E+015 days)
    Half-Life from Model Lake : 1.157E+018  hours   (4.82E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       2.53e-005       0.718        1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement