ChemSpider 2D Image | (2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methylphenyl)-2-propen-1-one | C22H25NO

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

  • Molecular FormulaC22H25NO
  • Average mass319.440 Da
  • Monoisotopic mass319.193604 Da
  • ChemSpider ID1619726

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-piperidinyl)-3-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Benzyl-1-pipéridinyl)-3-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-methylphenyl)-1-[4-(phenylmethyl)-1-piperidinyl]-, (2E)- [ACD/Index Name]
(2E)-1-(4-benzylpiperidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
(2E)-3-(4-methylphenyl)-1-[4-benzylpiperidyl]prop-2-en-1-one
1-(4-Benzyl-piperidin-1-yl)-3-p-tolyl-propenone
4-benzyl-1-[3-(4-methylphenyl)acryloyl]piperidine
MFCD03375890

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

MLS000578226 [DBID]
SMR000197635 [DBID]
ZINC02749949 [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: 512.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 238.3±15.8 °C
Index of Refraction: 1.605
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1692.72
ACD/KOC (pH 5.5): 7122.27
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1692.72
ACD/KOC (pH 7.4): 7122.28
Polar Surface Area: 20 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 292.2±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.1778
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0430
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4537
 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):  6.52E-005 Pa (4.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.1720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.000 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.12E+005
      Log Koc:  5.787 

 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 = 3.560 (BCF = 3631)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.751E+006  hours   (2.813E+005 days)
    Half-Life from Model Lake : 7.365E+007  hours   (3.069E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0023          3.6          1000       
   Water     5.34            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

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