ChemSpider 2D Image | MFCD00451894 | C14H17NO

MFCD00451894

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID668163

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-1-(1-piperidinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-(1-piperidinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Phényl-1-(1-pipéridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-(3-phenyl-2-propenoyl)-piperidine
1-[(2E)-3-PHENYL-2-PROPENOYL]PIPERIDINE
2-Propen-1-one, 3-phenyl-1-(1-piperidinyl)-, (2E)- [ACD/Index Name]
MFCD00451894
N-(3-Phenylpropenoyl)piperidine
Piperidine, 1- (1-oxo-3-phenyl-2-propenyl)-
Piperidine, 1-(1-oxo-3-phenyl-2-propenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS062040 [DBID]
AIDS-062040 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1848 (estimated with error: 89) NIST Spectra mainlib_10033, replib_128530

    • Retention Index (Normal Alkane):

      2090 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 1.5 0C/min -> 185 0C (1 min) ^ 9 0C/min -> 275 0C (2 min); CAS no: 5422811; Active phase: Elite-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kapoor, I.; Singh, B.; Singh, G.; De Heluani, C.S.; De Lampasona, M.P.; Catalan, C.A.N., Chemistry and in vitro antioxidant activity of volatile oil and oleoresins of black pepper (Piper nigrum), J. Agric. Food Chem., 57(12), 2009, 5358-5364.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 189.1±10.8 °C
Index of Refraction: 1.590
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.08
ACD/KOC (pH 5.5): 691.30
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.08
ACD/KOC (pH 7.4): 691.30
Polar Surface Area: 20 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 197.6±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) =  2.86
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  166.6
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.387E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3504
   Biowin6 (MITI Non-Linear Model):   0.2762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7379
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 10.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.00252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2326 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.8926 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.427 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): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5537
      Log Koc:  3.743 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.558E+005  hours   (2.732E+004 days)
    Half-Life from Model Lake : 7.154E+006  hours   (2.981E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00988         4.28         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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