ChemSpider 2D Image | (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acrylamide | C20H20N2O3

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

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID557005
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)-N-[2-(1H-indol-3-yl)éthyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-, (2E)- [ACD/Index Name]
(E)-N-(2-(1H-indol-3-yl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide
(E)-N-[2-(3-Indolyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)acrylamide
3-(4-Hydroxy-3-methoxy-phenyl)-N-[2-(1H-indol-3-yl)-ethyl]-acrylamide
53905-13-8 [RN]
96014-22-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 347.3±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.46
ACD/KOC (pH 5.5): 640.19
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.22
ACD/KOC (pH 7.4): 637.55
Polar Surface Area: 74 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 264.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 4.13E-011 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):  25.3
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.957E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -17.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0999
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1697
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5589
 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):  5.51E-009 Pa (4.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  545 
       Octanol/air (Koa) model:  7.41E+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 = 259.1718 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 261.8318 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.714 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.412 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]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.276E+005
      Log Koc:  5.515 

 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 = 1.528 (BCF = 33.7)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+016  hours   (7.113E+014 days)
    Half-Life from Model Lake : 1.862E+017  hours   (7.76E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.73e-008       0.954        1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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