ChemSpider 2D Image | N-[2-(3,4-Dimethoxy-phenyl)-1-(piperidine-1-carbonyl)-vinyl]-benzamide | C23H26N2O4

N-[2-(3,4-Dimethoxy-phenyl)-1-(piperidine-1-carbonyl)-vinyl]-benzamide

  • Molecular FormulaC23H26N2O4
  • Average mass394.464 Da
  • Monoisotopic mass394.189270 Da
  • ChemSpider ID954217

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(E)-2-(3,4-dimethoxyphenyl)-1-(1-piperidinylcarbonyl)ethenyl]- [ACD/Index Name]
N-[(1E)-1-(3,4-Dimethoxyphenyl)-3-oxo-3-(1-piperidinyl)-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1E)-1-(3,4-Dimethoxyphenyl)-3-oxo-3-(1-piperidinyl)-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1E)-1-(3,4-Diméthoxyphényl)-3-oxo-3-(1-pipéridinyl)-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxy-phenyl)-1-(piperidine-1-carbonyl)-vinyl]-benzamide
299936-59-7 [RN]
N-[(1E)-1-(3,4-Dimethoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide
N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

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

ZINC00858193 [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: 658.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.2±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.42
    ACD/KOC (pH 5.5): 738.89
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.41
    ACD/KOC (pH 7.4): 738.79
    Polar Surface Area: 68 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 330.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  2.374
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3720
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1248  (months      )
   Biowin4 (Primary Survey Model) :   3.8486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.0967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3216
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  1.43E+003 
   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 =  73.3331 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2.884E+004
      Log Koc:  4.460 

 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 = 2.136 (BCF = 136.6)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.785E+010  hours   (2.411E+009 days)
    Half-Life from Model Lake : 6.311E+011  hours   (2.63E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000667        2.76         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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