ChemSpider 2D Image | (2E)-3-(2-Methoxyphenyl)-1-(3-phenyl-1-piperidinyl)-2-propen-1-one | C21H23NO2

(2E)-3-(2-Methoxyphenyl)-1-(3-phenyl-1-piperidinyl)-2-propen-1-one

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID4869966

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(2-Methoxyphenyl)-1-(3-phenyl-1-piperidinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(2-Methoxyphenyl)-1-(3-phenyl-1-piperidinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(2-Méthoxyphényl)-1-(3-phényl-1-pipéridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(2-methoxyphenyl)-1-(3-phenylpiperidin-1-yl)prop-2-en-1-one
2-Propen-1-one, 3-(2-methoxyphenyl)-1-(3-phenyl-1-piperidinyl)-, (2E)- [ACD/Index Name]
(E)-3-(2-methoxyphenyl)-1-(3-phenylpiperidin-1-yl)prop-2-en-1-one
1-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-phenylpiperidine
1-[3-(2-methoxyphenyl)acryloyl]-3-phenylpiperidine
380906-20-7 [RN]
methyl 2-[3-oxo-3-(3-phenyl-1-piperidinyl)-1-propenyl]phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/15162130 [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: 524.5±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±29.8 °C
    Index of Refraction: 1.600
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.40
    ACD/KOC (pH 5.5): 2075.92
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.40
    ACD/KOC (pH 7.4): 2075.92
    Polar Surface Area: 30 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 285.8±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 4.77E-007 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):  1.138
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.389E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -9.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1193
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9825
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5941 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.2541 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.640 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): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.52E+005
      Log Koc:  5.182 

 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 = 2.823 (BCF = 664.9)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+008  hours   (6.975E+006 days)
    Half-Life from Model Lake : 1.826E+009  hours   (7.61E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000136        3.01         1000       
   Water     9.82            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  8.64            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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