ChemSpider 2D Image | (2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methoxyphenyl)-2-propen-1-one | C22H25NO2

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

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID775296
  • Double-bond stereo - Double-bond stereo


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

(2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-pipéridinyl)-3-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-methoxyphenyl)-1-[4-(phenylmethyl)-1-piperidinyl]-, (2E)- [ACD/Index Name]
(2E)-1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
(E)-1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
(E)-1-(4-benzylpiperidino)-3-(4-methoxyphenyl)-2-propen-1-one
1-(4-Benzyl-piperidin-1-yl)-3-(4-methoxy-phenyl)-propenone
359775-03-4 [RN]
4-benzyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00460478 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±24.3 °C
Index of Refraction: 1.599
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 877.87
ACD/KOC (pH 5.5): 4451.50
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 877.87
ACD/KOC (pH 7.4): 4451.51
Polar Surface Area: 30 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 299.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.3574
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1127
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9835
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.2971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.598 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): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.69E+005
      Log Koc:  5.430 

 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 = 3.201 (BCF = 1588)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+008  hours   (5.364E+006 days)
    Half-Life from Model Lake : 1.404E+009  hours   (5.851E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.000266        2.94         1000       
   Water     7.8             900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr




                    

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