ChemSpider 2D Image | (2E)-3-Phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-one | C18H19N3O

(2E)-3-Phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID4504178

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Phényl-1-[4-(2-pyridinyl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-phenyl-1-[4-(pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
2-Propen-1-one, 3-phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(E)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
1-[(2E)-3-phenylprop-2-enoyl]-4-pyridin-2-ylpiperazine
1164538-01-5 [RN]
1-cinnamoyl-4-(2-pyridinyl)piperazine
3-Phenyl-1-(4-pyridin-2-yl-piperazin-1-yl)-propenone
More...

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

BAS 00791542 [DBID]
BIM-0009028.P001 [DBID]
MLS000562658 [DBID]
SMR000176049 [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: 533.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.6±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.73
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 2.57
    ACD/KOC (pH 7.4): 33.62
    Polar Surface Area: 36 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 246.1±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  70.48
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.3710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0497  (months      )
   Biowin4 (Primary Survey Model) :   3.3281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4334
 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):  0.000133 Pa (9.94E-007 mm Hg)
  Log Koa (Koawin est  ): 16.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  2.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1715 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.8315 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.312 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): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.973E+004
      Log Koc:  4.295 

 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 = 1.355 (BCF = 22.67)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.874E+011  hours   (3.698E+010 days)
    Half-Life from Model Lake : 9.681E+012  hours   (4.034E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.29e-008       2.45         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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