ChemSpider 2D Image | (2E)-3-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)acrylamide | C23H27N3O2

(2E)-3-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)acrylamide

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID4827659
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-{3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)acrylamide [ACD/IUPAC Name]
(2E)-3-{3-[2-(Diméthylamino)éthyl]-1H-indol-5-yl}-N-(4-méthoxybenzyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-(4-methoxybenzyl)prop-2-enamide
2-Propenamide, 3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]-, (2E)- [ACD/Index Name]
3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-propenamide
(2E)-3-{3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-5-YL}-N-[(4-METHOXYPHENYL)METHYL]PROP-2-ENAMIDE
(E)-3-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-(4-methoxy-benzyl)-acrylamide
[185259-85-2]
185259-85-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0100069 [DBID]
G8543_SIGMA [DBID]
GR 46611 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 864
    • Bio Activity:

      5-HT Receptors Tocris Bioscience 864
      5-HT1 Receptors Tocris Bioscience 864
      5-HT1D agonist Tocris Bioscience 0864, 864
      5-HT1D receptor agonist. Blockade of GR 46611-induced hypothermia in the guinea pig provides a useful model with which to study the potency and duration of action of centrally acting 5-HT1D receptor l igands. Tocris Bioscience 0864
      5-HT1D receptor agonist. Blockade of GR 46611-induced hypothermia in the guinea pig provides a useful model with which to study the potency and duration of action of centrally acting 5-HT1D receptor ligands. Tocris Bioscience 864
      7-TM Receptors Tocris Bioscience 864

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 18.15
Polar Surface Area: 57 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 323.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  10.97
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -16.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.7195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9230  (months      )
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8810
 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-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  1.95E+007 
   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 = 336.4602 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 339.1202 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.889 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.709 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.498E+005
      Log Koc:  5.875 

 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 = 1.630 (BCF = 42.71)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.437E+015  hours   (1.432E+014 days)
    Half-Life from Model Lake : 3.749E+016  hours   (1.562E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.09e-008       0.741        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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