Found 283 results

Search term: MF = 'C_{24}H_{26}FNO_{4}'

ChemSpider 2D Image | 1-Ethyl-6-{[3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy]methyl}-2(1H)-quinolinone | C24H26FNO4

1-Ethyl-6-{[3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy]methyl}-2(1H)-quinolinone

  • Molecular FormulaC24H26FNO4
  • Average mass411.466 Da
  • Monoisotopic mass411.184601 Da
  • ChemSpider ID117372

More details:






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

1-Ethyl-6-((3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-2-quinolone
1-Ethyl-6-((3-fluoro-5-(tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy)methyl)-2(1H)-quinolinone
1-Ethyl-6-{[3-fluor-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Éthyl-6-{[3-fluoro-5-(4-méthoxytétrahydro-2H-pyran-4-yl)phénoxy]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Ethyl-6-{[3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
2(1H)-Quinolinone, 1-ethyl-6-((3-fluoro-5-(tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy)methyl)-
2(1H)-Quinolinone, 1-ethyl-6-[[3-fluoro-5-(tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy]methyl]- [ACD/Index Name]
155944-23-3 [RN]
1-ethyl-6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)quinolin-2(1H)-one
1-ETHYL-6-[3-FLUORO-5-(4-METHOXYOXAN-4-YL)PHENOXYMETHYL]QUINOLIN-2-ONE
More...

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

Ici 230487 [DBID]
ZM 230487 [DBID]
ZM-230487 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.9±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.64
ACD/KOC (pH 5.5): 2062.31
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.64
ACD/KOC (pH 7.4): 2062.31
Polar Surface Area: 48 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 326.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-011  (Modified Grain method)
    Subcooled liquid VP: 6.53E-009 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):  1.231
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7949
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0329
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7427
 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):  8.71E-007 Pa (6.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2687 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2961
      Log Koc:  3.471 

 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 = 2.298 (BCF = 198.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.029E+011  hours   (2.512E+010 days)
    Half-Life from Model Lake : 6.577E+012  hours   (2.74E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       6.76e-007       1.69         1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr




                    

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