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ChemSpider 2D Image | (2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide | C17H17NO3

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

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID4523095
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphényl)-N-[2-(4-hydroxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamide
(E)-3-(4-Hydroxy-phenyl)-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide
(E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
[36417-86-4]
111129-11-4 [RN]
More...

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

AIDS113440 [DBID]
AIDS-113440 [DBID]
NSC719214 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.02
ACD/KOC (pH 5.5): 425.39
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.78
ACD/KOC (pH 7.4): 422.25
Polar Surface Area: 70 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 226.9±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-012  (Modified Grain method)
    Subcooled liquid VP: 6.58E-010 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):  405.8
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3701.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.256E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -16.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1091
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1962
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5766
 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):  8.77E-008 Pa (6.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.2 
       Octanol/air (Koa) model:  3.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3150 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.9750 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.242 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.211 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+005
      Log Koc:  5.075 

 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 = 1.245 (BCF = 17.59)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+015  hours   (6.101E+013 days)
    Half-Life from Model Lake : 1.597E+016  hours   (6.656E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.04e-008       2.27         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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