ChemSpider 2D Image | 8-Allyl-3-(4-benzoyl-piperazine-1-carbonyl)-chromen-2-one | C24H22N2O4

8-Allyl-3-(4-benzoyl-piperazine-1-carbonyl)-chromen-2-one

  • Molecular FormulaC24H22N2O4
  • Average mass402.443 Da
  • Monoisotopic mass402.157959 Da
  • ChemSpider ID894590

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

2H-1-Benzopyran-2-one, 3-[(4-benzoyl-1-piperazinyl)carbonyl]-8-(2-propen-1-yl)- [ACD/Index Name]
8-Allyl-3-(4-benzoyl-piperazine-1-carbonyl)-chromen-2-one
8-Allyl-3-[(4-benzoyl-1-piperazinyl)carbonyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Allyl-3-[(4-benzoyl-1-piperazinyl)carbonyl]-2H-chromen-2-one [ACD/IUPAC Name]
8-Allyl-3-[(4-benzoyl-1-pipérazinyl)carbonyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-Allyl-3-[(4-benzoylpiperazin-1-yl)carbonyl]-2H-chromen-2-one
3-(4-benzoylpiperazine-1-carbonyl)-8-(prop-2-en-1-yl)-2H-chromen-2-one
3-(4-benzoylpiperazine-1-carbonyl)-8-prop-2-enylchromen-2-one
3-{[4-(phenylcarbonyl)piperazinyl]carbonyl}-8-prop-2-enylchromen-2-one
421573-83-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02911888 [DBID]
EU-0077305 [DBID]
ZINC00714118 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 678.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.0±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.50
    ACD/KOC (pH 5.5): 616.83
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.50
    ACD/KOC (pH 7.4): 616.83
    Polar Surface Area: 67 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 312.4±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.27E-011 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):  67.9
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -13.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3332
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2255
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5690
 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):  8.36E-009 Pa (6.27E-011 mm Hg)
  Log Koa (Koawin est  ): 15.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  800 
   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 =  91.8432 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   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    :  3.62E+004
      Log Koc:  4.559 

 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 = 0.778 (BCF = 5.995)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+012  hours   (7.843E+010 days)
    Half-Life from Model Lake : 2.053E+013  hours   (8.556E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000156        2.09         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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