ChemSpider 2D Image | (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]acrylamide | C19H21NO5

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]acrylamide

  • Molecular FormulaC19H21NO5
  • Average mass343.374 Da
  • Monoisotopic mass343.141968 Da
  • ChemSpider ID9511786

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)-N-[(2R)-2-(4-hydroxyphényl)-2-méthoxyéthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-, (2E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.95
ACD/KOC (pH 5.5): 327.80
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 325.14
Polar Surface Area: 88 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 274.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-013  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  1320
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.934E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -19.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8104
   Biowin2 (Non-Linear Model)     :   0.8115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5647
 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):  5.65E-009 Pa (4.24E-011 mm Hg)
  Log Koa (Koawin est  ): 21.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  531 
       Octanol/air (Koa) model:  4.17E+008 
   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 = 113.6535 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.3135 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.103 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    :  1.501E+004
      Log Koc:  4.176 

 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 = 0.464 (BCF = 2.913)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+018  hours   (9.701E+016 days)
    Half-Life from Model Lake :  2.54E+019  hours   (1.058E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.7e-010        2.08         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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