ChemSpider 2D Image | 1-(4-Methylphenyl)-2-[3-(2-quinoxalinyl)phenoxy]ethanone | C23H18N2O2

1-(4-Methylphenyl)-2-[3-(2-quinoxalinyl)phenoxy]ethanone

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID1506572

More details:

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

1-(4-Methylphenyl)-2-[3-(2-quinoxalinyl)phenoxy]ethanone [ACD/IUPAC Name]
1-(4-Méthylphényl)-2-[3-(2-quinoxalinyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
2-[3-(2-Chinoxalinyl)phenoxy]-1-(4-methylphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-methylphenyl)-2-[3-(2-quinoxalinyl)phenoxy]- [ACD/Index Name]
1-(4-methylphenyl)-2-(3-quinoxalin-2-ylphenoxy)ethan-1-one
1-(4-methylphenyl)-2-(3-quinoxalin-2-ylphenoxy)ethanone
1-(4-METHYLPHENYL)-2-[3-(QUINOXALIN-2-YL)PHENOXY]ETHAN-1-ONE
1-(4-methylphenyl)-2-[3-(quinoxalin-2-yl)phenoxy]ethanone
2-(3-Quinoxalin-2-yl-phenoxy)-1-p-tolyl-ethanone
573975-01-6 [RN]
More...

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

AK-918/42179447 [DBID]
ChemDiv2_001810 [DBID]
ZINC02368681 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.8±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1915.88
    ACD/KOC (pH 5.5): 7782.44
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1915.88
    ACD/KOC (pH 7.4): 7782.46
    Polar Surface Area: 52 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 291.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  1.124
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   2.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7722
   Biowin2 (Non-Linear Model)     :   0.5862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1684
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9642
 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):  1.13E-006 Pa (8.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8815 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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 = 1.809 (BCF = 64.43)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.165E+008  hours   (3.402E+007 days)
    Half-Life from Model Lake : 8.907E+009  hours   (3.711E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00145         5.15         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.53            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement