ChemSpider 2D Image | 1-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-4-piperidinecarboxamide | C16H20N2O3

1-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-4-piperidinecarboxamide

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID704529

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
1-[3-(4-Methoxy-phenyl)-acryloyl]-piperidine-4-carboxylic acid amide
4-piperidinecarboxamide, 1-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]-
543696-81-7 [RN]

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

ZINC00314338 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.8±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.7±29.8 °C
    Index of Refraction: 1.594
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.78
    ACD/KOC (pH 5.5): 90.18
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.78
    ACD/KOC (pH 7.4): 90.18
    Polar Surface Area: 73 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 240.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.93E-008 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):  2580
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -12.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1625
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4398
   Biowin6 (MITI Non-Linear Model):   0.2091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1706
 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):  1.32E-005 Pa (9.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3691 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.0291 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.584 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): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3006
      Log Koc:  3.478 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.317E+010  hours   (2.215E+009 days)
    Half-Life from Model Lake :   5.8E+011  hours   (2.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.19e-006       2.91         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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