ChemSpider 2D Image | 2-[(6-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(2-methoxyethyl)acetamide | C21H26FN3O5

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

  • Molecular FormulaC21H26FN3O5
  • Average mass419.447 Da
  • Monoisotopic mass419.185638 Da
  • ChemSpider ID5515915

More details:

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

2-[(6-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(2-methoxyethyl)acetamide [ACD/IUPAC Name]
2-[(6-{[4-(4-Fluorophényl)-1-pipérazinyl]méthyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(2-méthoxyéthyl)acétamide [French] [ACD/IUPAC Name]
2-[(6-{[4-(4-Fluorphenyl)-1-piperazinyl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(2-methoxyethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[6-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-oxo-4H-pyran-3-yl]oxy]-N-(2-methoxyethyl)- [ACD/Index Name]
2-((6-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(2-methoxyethyl)acetamide
2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-(2-methoxyethyl)acetamide
898464-95-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 357.8±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 40.81
Polar Surface Area: 80 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 321.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  64.3
       log Kow used: 0.29 (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 :   5.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -17.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4978
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2530  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0296
 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):  5.6E-008 Pa (4.2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.6 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.8577 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.751 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+016  hours   (9.953E+014 days)
    Half-Life from Model Lake : 2.606E+017  hours   (1.086E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.55e-009       0.896        1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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