ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-[4-(2-quinoxalinyl)phenoxy]ethanone | C22H15FN2O2

1-(4-Fluorophenyl)-2-[4-(2-quinoxalinyl)phenoxy]ethanone

  • Molecular FormulaC22H15FN2O2
  • Average mass358.365 Da
  • Monoisotopic mass358.111755 Da
  • ChemSpider ID1074530

More details:

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

1-(4-Fluorophenyl)-2-[4-(2-quinoxalinyl)phenoxy]ethanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-[4-(2-quinoxalinyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
2-[4-(2-Chinoxalinyl)phenoxy]-1-(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-fluorophenyl)-2-[4-(2-quinoxalinyl)phenoxy]- [ACD/Index Name]
1-(4-fluorophenyl)-2-(4-quinoxalin-2-ylphenoxy)ethan-1-one
1-(4-fluorophenyl)-2-(4-quinoxalin-2-ylphenoxy)ethanone
1-(4-Fluoro-phenyl)-2-(4-quinoxalin-2-yl-phenoxy)-ethanone
1-(4-FLUOROPHENYL)-2-[4-(QUINOXALIN-2-YL)PHENOXY]ETHAN-1-ONE
1-(4-fluorophenyl)-2-[4-(quinoxalin-2-yl)phenoxy]ethanone
585555-70-0 [RN]
More...

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

AK-918/42179453 [DBID]
ZINC01099276 [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: 566.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1274.57
    ACD/KOC (pH 5.5): 5813.23
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1274.58
    ACD/KOC (pH 7.4): 5813.28
    Polar Surface Area: 52 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 279.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  2.104
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   7.56E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.079E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0943
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1326
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5924
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  42.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3365 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.014E+004
      Log Koc:  4.779 

 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 = 1.542 (BCF = 34.83)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.805E+008  hours   (3.252E+007 days)
    Half-Life from Model Lake : 8.515E+009  hours   (3.548E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000434        10.1         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement