ChemSpider 2D Image | (2E)-3-(2,5-Dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide | C20H23NO4

(2E)-3-(2,5-Dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID616355
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,5-Dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(2,5-Dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(2,5-Diméthoxyphényl)-N-[2-(4-méthoxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(2,5-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(2,5-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
(E)-3-(2,5-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
189307-58-2 [RN]
C20H23NO4

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

BIM-0031953.P001 [DBID]
ZINC00093673 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.25
ACD/KOC (pH 5.5): 894.28
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.25
ACD/KOC (pH 7.4): 894.28
Polar Surface Area: 57 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 302.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-008 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):  4.56
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2456
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1413  (months      )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.2288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3473
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  2.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2745 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.9345 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.606 Hrs (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 =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.332E+004
      Log Koc:  4.865 

 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 = 2.172 (BCF = 148.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+010  hours   (3.494E+009 days)
    Half-Life from Model Lake : 9.149E+011  hours   (3.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.74e-006       2.95         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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