ChemSpider 2D Image | (2E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)acrylamide | C17H17NO4

(2E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)acrylamide

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID9805538

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(3,4-Dihydroxyphényl)éthyl]-3-(4-hydroxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
(e)-n-(2-(3,4-dihydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)-2-propenaMide
(E)-N-(3,4-Dihydroxyphenethyl)-3-(4-hydroxyphenyl)acrylamide
(E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
[103188-46-1] [RN]
103188-46-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.22
    ACD/KOC (pH 5.5): 277.86
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 17.99
    ACD/KOC (pH 7.4): 274.41
    Polar Surface Area: 90 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 225.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-013  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  842.8
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -20.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2173
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4005
 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):  8.23E-009 Pa (6.17E-011 mm Hg)
  Log Koa (Koawin est  ): 22.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  9.62E+009 
   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 = 119.8630 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.5230 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.048 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]
   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    :  1.964E+005
      Log Koc:  5.293 

 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 = 0.875 (BCF = 7.506)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+019  hours   (6.029E+017 days)
    Half-Life from Model Lake : 1.579E+020  hours   (6.578E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.43e-011       1.98         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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