ChemSpider 2D Image | N-Allyl-2-[(6-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide | C21H24FN3O4

N-Allyl-2-[(6-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide

  • Molecular FormulaC21H24FN3O4
  • Average mass401.431 Da
  • Monoisotopic mass401.175079 Da
  • ChemSpider ID5515923

More details:

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

Acetamide, 2-[[6-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-oxo-4H-pyran-3-yl]oxy]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-[(6-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide [ACD/IUPAC Name]
N-Allyl-2-[(6-{[4-(4-fluorophényl)-1-pipérazinyl]méthyl}-4-oxo-4H-pyran-3-yl)oxy]acétamide [French] [ACD/IUPAC Name]
N-Allyl-2-[(6-{[4-(4-fluorphenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamid [German] [ACD/IUPAC Name]
2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(prop-2-en-1-yl)acetamide
898420-64-9 [RN]
N-allyl-2-((6-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.74
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.13
ACD/KOC (pH 7.4): 92.01
Polar Surface Area: 71 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 310.3±5.0 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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-012  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  187.8
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -15.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1418
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3015  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0962
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9393
 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):  1.21E-007 Pa (9.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  3.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.7468 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.212500 E-17 cm3/molecule-sec
      Half-Life =     0.357 Days (at 7E11 mol/cm3)
      Half-Life =      8.562 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.98
      Log Koc:  1.982 

 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 = 0.385 (BCF = 2.427)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+014  hours   (1.15E+013 days)
    Half-Life from Model Lake : 3.011E+015  hours   (1.255E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.61e-008       0.837        1000       
   Water     39.5            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 1.97e+003 hr

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