ChemSpider 2D Image | 8-Allyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-one | C26H26N2O3

8-Allyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-one

  • Molecular FormulaC26H26N2O3
  • Average mass414.496 Da
  • Monoisotopic mass414.194336 Da
  • ChemSpider ID1141407

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 3-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]carbonyl]-8-(2-propen-1-yl)- [ACD/Index Name]
8-Allyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Allyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2H-chromen-2-one [ACD/IUPAC Name]
8-Allyl-3-({4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}carbonyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-Allyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-2H-chromen-2-one
(E)-8-allyl-3-(4-cinnamylpiperazine-1-carbonyl)-2H-chromen-2-one
3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-8-(prop-2-en-1-yl)-2H-chromen-2-one
3-(4-CINNAMYLPIPERAZINE-1-CARBONYL)-8-PROP-2-ENYL-CHROMEN-2-ONE
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-8-prop-2-enylchromen-2-one
3-{4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZINE-1-CARBONYL}-8-(PROP-2-EN-1-YL)-2H-CHROMEN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0010247.P001 [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: 658.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.0±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 122.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 119.32
    ACD/KOC (pH 5.5): 755.66
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 389.90
    ACD/KOC (pH 7.4): 2469.33
    Polar Surface Area: 50 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 341.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-010 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):  1.707
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -14.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9120
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0615  (months      )
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1970
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  3.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.9328 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.5328 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.124999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    16.950001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.716 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.688E+005
      Log Koc:  5.939 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+013  hours   (6.271E+011 days)
    Half-Life from Model Lake : 1.642E+014  hours   (6.841E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       3.9e-006        0.816        1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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