ChemSpider 2D Image | N-[(1Z)-1-(4-Chlorophenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]-2-methoxybenzamide | C28H26ClN3O3

N-[(1Z)-1-(4-Chlorophenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]-2-methoxybenzamide

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID4454791

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-(4-chlorophenyl)-1-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]carbonyl]ethenyl]-2-methoxy- [ACD/Index Name]
N-[(1Z)-1-(4-Chlorophenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[(1Z)-1-(4-Chlorophényl)-3-{[2-(2-méthyl-1H-indol-3-yl)éthyl]amino}-3-oxo-1-propén-2-yl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-(4-Chlorphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
(2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]prop-2-enamide
(2Z)-3-(4-CHLOROPHENYL)-2-[(2-METHOXYPHENYL)FORMAMIDO]-N-[2-(2-METHYL-1H-INDOL-3-YL)ETHYL]PROP-2-ENAMIDE
633285-05-9 [RN]
N-[(1Z)-1-(4-chlorophenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
N-[(Z)-1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
N-[2-(4-chlorophenyl)-1-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}carbonyl)vinyl]-2-methoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3279/0139494 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 822.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 119.5±3.0 kJ/mol
    Flash Point: 451.2±34.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 141.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1781.93
    ACD/KOC (pH 5.5): 7388.97
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1780.69
    ACD/KOC (pH 7.4): 7383.83
    Polar Surface Area: 83 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 379.3±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-018  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  0.00644
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -16.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9944
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2898
 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):  7.79E-013 Pa (5.84E-015 mm Hg)
  Log Koa (Koawin est  ): 22.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+006 
       Octanol/air (Koa) model:  2.78E+009 
   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 = 256.9660 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.969 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.455E+006
      Log Koc:  6.737 

 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 = 3.919 (BCF = 8300)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.988E+014  hours   (2.495E+013 days)
    Half-Life from Model Lake : 6.532E+015  hours   (2.722E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.000801        0.928        1000       
   Water     1.26            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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