Found 416 results

Search term: DATA_SOURCE in ('Alkamid')

ChemSpider 2D Image | (2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide | C18H19NO4

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

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID4444168
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenimidic acid [ACD/IUPAC Name]
(1E,2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenimidsäure [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3-méthoxyphényl)-N-[2-(4-hydroxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)- [ACD/Index Name]
2-Propenimidic acid, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-, (1E,2E)- [ACD/Index Name]
Acide (1E,2E)-3-(4-hydroxy-3-méthoxyphényl)-N-[2-(4-hydroxyphényl)éthyl]-2-propénimidique [French] [ACD/IUPAC Name]
(2,3)trans-N-(p-Hydroxyphenethyl)ferulamide
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
More...

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

AIDS113439 [DBID]
AIDS-113439 [DBID]
C02717 [DBID]
CHEBI:17818 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.0±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 38.83
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 3.50
ACD/KOC (pH 7.4): 38.83
Polar Surface Area: 82 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 267.5±7.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  382.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1926.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -17.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3828
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 20.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  3.38E+007 
   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 =  99.9149 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.5749 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.285 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.251 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    :  8.633E+004
      Log Koc:  4.936 

 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 = 1.110 (BCF = 12.89)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.604E+016  hours   (1.085E+015 days)
    Half-Life from Model Lake : 2.841E+017  hours   (1.184E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       3.37e-009       2.34         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form