ChemSpider 2D Image | (2E)-2-Cyano-3-{1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}acrylamide | C21H19N3O3

(2E)-2-Cyano-3-{1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}acrylamide

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID1481568

  • 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-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-{1-[2-(2-méthoxyphénoxy)éthyl]-1H-indol-3-yl}acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-{1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}prop-2-enamide
(E)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
2-Cyano-3-{1-[2-(2-methoxy-phenoxy)-ethyl]-1H-indol-3-yl}-acrylamide
347326-27-6 [RN]

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

ZINC02314572 [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: 640.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.85
    ACD/KOC (pH 5.5): 891.56
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.85
    ACD/KOC (pH 7.4): 891.56
    Polar Surface Area: 90 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 298.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  7.344
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.818 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 :   7.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.118E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -16.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3565
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1477  (months      )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3357
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 19.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  9.38E+006 
   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 = 181.3580 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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    :  6.131E+004
      Log Koc:  4.788 

 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 = 1.637 (BCF = 43.36)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+015  hours   (6.606E+013 days)
    Half-Life from Model Lake :  1.73E+016  hours   (7.207E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.86e-008       1.41         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement