ChemSpider 2D Image | (2E)-3-(4-Ethoxy-3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]acrylamide | C22H26N2O4

(2E)-3-(4-Ethoxy-3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]acrylamide

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID955973

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(4-Ethoxy-3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Ethoxy-3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Éthoxy-3-méthoxyphényl)-N-[4-(4-morpholinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Ethoxy-3-methoxyphenyl)-N-[4-(morpholin-4-yl)phenyl]acrylamide
2-Propenamide, 3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
(2E)-3-(4-ethoxy-3-methoxyphenyl)-N-[4-(morpholin-4-yl)phenyl]prop-2-enamide
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-morpholinophenyl)acrylamide
3-(4-Ethoxy-3-methoxy-phenyl)-N-(4-morpholin-4-yl-phenyl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01393071 [DBID]
ZINC00860633 [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: 622.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.5±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 19.12
    ACD/KOC (pH 5.5): 202.76
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.56
    ACD/KOC (pH 7.4): 673.92
    Polar Surface Area: 60 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 319.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-009 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):  10.55
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4868
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9201  (months      )
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1361
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  8.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.5620 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 304.2220 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.537 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.314 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 1.618 (BCF = 41.5)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+013  hours   (6.473E+011 days)
    Half-Life from Model Lake : 1.695E+014  hours   (7.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       3.05e-007       0.824        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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