ChemSpider 2D Image | (2E)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide | C26H27NO7

(2E)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide

  • Molecular FormulaC26H27NO7
  • Average mass465.495 Da
  • Monoisotopic mass465.178741 Da
  • ChemSpider ID4479210
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-2-(4-Hydroxy-3,5-diméthoxyphényl)-3-(4-hydroxy-3-méthoxyphényl)-N-[2-(4-hydroxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-hydroxy-α-[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxy-, (αE)- [ACD/Index Name]
142750-35-4 [RN]
Benzeneacetamide, 4-hydroxy-α-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxy-, (E)-
Benzeneacetamide,4-hydroxy-a-[(4-hydroxy-3-methoxyphenyl)methylene]-N-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethoxy-,(aE)-
Squamosamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 395.4±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.08
ACD/KOC (pH 5.5): 893.08
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.73
ACD/KOC (pH 7.4): 880.11
Polar Surface Area: 117 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 359.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-018  (Modified Grain method)
    Subcooled liquid VP: 1.51E-015 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):  7.078
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -25.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5339
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0362  (months      )
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3074
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2225
 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):  2.01E-013 Pa (1.51E-015 mm Hg)
  Log Koa (Koawin est  ): 28.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+007 
       Octanol/air (Koa) model:  1.76E+016 
   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 = 244.6828 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.252E+007
      Log Koc:  7.097 

 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 = 1.829 (BCF = 67.49)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+024  hours   (8.11E+022 days)
    Half-Life from Model Lake : 2.123E+025  hours   (8.847E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.21e-012       0.535        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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