ChemSpider 2D Image | (2E)-3-[4-(2-Anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]acrylamide | C29H26N4O4

(2E)-3-[4-(2-Anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]acrylamide

  • Molecular FormulaC29H26N4O4
  • Average mass494.541 Da
  • Monoisotopic mass494.195404 Da
  • ChemSpider ID4750535

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2-Anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyan-N-[2-(1H-indol-3-yl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-[4-(2-Anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-[4-(2-Anilino-2-oxoéthoxy)-3-méthoxyphényl]-2-cyano-N-[2-(1H-indol-3-yl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[3-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-, (2E)- [ACD/Index Name]
(2E)-2-CYANO-N-[2-(1H-INDOL-3-YL)ETHYL]-3-{3-METHOXY-4-[(PHENYLCARBAMOYL)METHOXY]PHENYL}PROP-2-ENAMIDE
(2E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-{3-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl}prop-2-enamide
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
2-Cyano-N-[2-(1H-indol-3-yl)-ethyl]-3-(3-methoxy-4-phenylcarbamoylmethoxy-phenyl)-acrylamide
469885-10-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 861.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 125.2±3.0 kJ/mol
    Flash Point: 474.8±34.3 °C
    Index of Refraction: 1.684
    Molar Refractivity: 143.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.38
    ACD/KOC (pH 5.5): 1991.57
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.38
    ACD/KOC (pH 7.4): 1991.57
    Polar Surface Area: 116 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 377.7±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  805.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-020  (Modified Grain method)
    Subcooled liquid VP: 2.3E-016 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):  0.09783
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61678 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 :   7.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -20.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6860
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1128
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1889
 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):  3.07E-014 Pa (2.3E-016 mm Hg)
  Log Koa (Koawin est  ): 24.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+007 
       Octanol/air (Koa) model:  1.46E+012 
   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 = 251.2325 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.987E+005
      Log Koc:  5.698 

 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 = 2.577 (BCF = 377.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+019  hours   (7.243E+017 days)
    Half-Life from Model Lake : 1.896E+020  hours   (7.902E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.51e-006       1.02         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.33e+003 hr

    Click to predict properties on the Chemicalize site


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