ChemSpider 2D Image | (2E)-3-(4-Ethoxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one | C17H23NO3

(2E)-3-(4-Ethoxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID628014
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Ethoxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Ethoxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Éthoxy-3-méthoxyphényl)-1-(1-pipéridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Ethoxy-3-methoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
2-Propen-1-one, 3-(4-ethoxy-3-methoxyphenyl)-1-(1-piperidinyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-ethoxy-3-methoxyphenyl)-1-piperidylprop-2-en-1-one
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
1-[3-(4-ethoxy-3-methoxyphenyl)acryloyl]piperidine
347365-04-2 [RN]

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

ZINC00119823 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 479.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.5±25.4 °C
    Index of Refraction: 1.559
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.40
    ACD/KOC (pH 5.5): 639.73
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.40
    ACD/KOC (pH 7.4): 639.73
    Polar Surface Area: 39 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 262.1±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
        Subcooled liquid VP: 6.28E-006 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):  39.11
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  43.444 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.10E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.339E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -9.603  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.603
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0838
       Biowin2 (Non-Linear Model)     :   0.9977
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3892  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7899  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5542
       Biowin6 (MITI Non-Linear Model):   0.4431
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5423
     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):  0.000837 Pa (6.28E-006 mm Hg)
      Log Koa (Koawin est  ): 12.603
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00358 
           Octanol/air (Koa) model:  0.984 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.115 
           Mackay model           :  0.223 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.8905 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  75.5505 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.699 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]
       Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5282
          Log Koc:  3.723 
    
     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 = 1.607 (BCF = 40.44)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.633E+008  hours   (6.803E+006 days)
        Half-Life from Model Lake : 1.781E+009  hours   (7.422E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.69  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       5.4e-005        3.1          1000       
       Water     12.8            900          1000       
       Soil      86.9            1.8e+003     1000       
       Sediment  0.292           8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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