ChemSpider 2D Image | 1-Phenyl-2-[4-(2-quinoxalinyl)phenoxy]ethanone | C22H16N2O2

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

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID811900

More details:






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

1-Phenyl-2-[4-(2-quinoxalinyl)phenoxy]ethanone [ACD/IUPAC Name]
1-Phényl-2-[4-(2-quinoxalinyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
2-[4-(2-Chinoxalinyl)phenoxy]-1-phenylethanon [German] [ACD/IUPAC Name]
Ethanone, 1-phenyl-2-[4-(2-quinoxalinyl)phenoxy]- [ACD/Index Name]
1-phenyl-2-(4-quinoxalin-2-ylphenoxy)ethan-1-one
1-phenyl-2-(4-quinoxalin-2-ylphenoxy)ethanone
1-Phenyl-2-(4-quinoxalin-2-yl-phenoxy)-ethanone
1-PHENYL-2-[4-(QUINOXALIN-2-YL)PHENOXY]ETHAN-1-ONE
1-Phenyl-2-[4-(quinoxalin-2-yl)phenoxy]ethanone
667432-38-4 [RN]

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

AK-918/42179454 [DBID]
ZINC00523750 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±30.1 °C
    Index of Refraction: 1.656
    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: 3.89
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 955.67
    ACD/KOC (pH 5.5): 4730.46
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 955.68
    ACD/KOC (pH 7.4): 4730.50
    Polar Surface Area: 52 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 275.2±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) =  3.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  508.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
        Subcooled liquid VP: 1.66E-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):  4.008
           log Kow used: 3.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6683 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-012  atm-m3/mole
       Group Method:   2.68E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.687E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.80  (KowWin est)
      Log Kaw used:  -10.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.102
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8523
       Biowin2 (Non-Linear Model)     :   0.8544
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4164  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1769
       Biowin6 (MITI Non-Linear Model):   0.0459
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4696
     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):  2.21E-006 Pa (1.66E-008 mm Hg)
      Log Koa (Koawin est  ): 14.102
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.36 
           Octanol/air (Koa) model:  31 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.98 
           Mackay model           :  0.991 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.8874 E-12 cm3/molecule-sec
          Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.157 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.713E+004
          Log Koc:  4.570 
    
     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 = 1.388 (BCF = 24.42)
           log Kow used: 3.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.854E+008  hours   (3.689E+007 days)
        Half-Life from Model Lake : 9.659E+009  hours   (4.025E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.84  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    21.58  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       0.000683        10.3         1000       
       Water     11.2            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  1.65            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement