ChemSpider 2D Image | (2E)-N-Ethyl-3-(3,4,5-trimethoxyphenyl)acrylamide | C14H19NO4

(2E)-N-Ethyl-3-(3,4,5-trimethoxyphenyl)acrylamide

  • Molecular FormulaC14H19NO4
  • Average mass265.305 Da
  • Monoisotopic mass265.131409 Da
  • ChemSpider ID955403

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Ethyl-3-(3,4,5-trimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Ethyl-3-(3,4,5-trimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Éthyl-3-(3,4,5-triméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-ethyl-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
(E)-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
92501-89-8 [RN]
MFCD03405640
N-Ethyl-3-(3,4,5-trimethoxy-phenyl)-acrylamide

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

ZINC00859879 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 463.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.0±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.76
    ACD/KOC (pH 5.5): 136.72
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.76
    ACD/KOC (pH 7.4): 136.72
    Polar Surface Area: 57 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 241.4±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 3.52E-006 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):  1537
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2271
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7150
   Biowin6 (MITI Non-Linear Model):   0.6283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1720
 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):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5934 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.2534 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.565 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): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1861
      Log Koc:  3.270 

 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 = 0.293 (BCF = 1.964)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.998E+009  hours   (2.499E+008 days)
    Half-Life from Model Lake : 6.543E+010  hours   (2.726E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.5e-006        1.1          1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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