ChemSpider 2D Image | 4-(2-Quinoxalinyl)phenyl phenylacetate | C22H16N2O2

4-(2-Quinoxalinyl)phenyl phenylacetate

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID688620

More details:






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

4-(2-Chinoxalinyl)phenyl-phenylacetat [German] [ACD/IUPAC Name]
4-(2-Quinoxalinyl)phenyl phenylacetate [ACD/IUPAC Name]
4-(quinoxalin-2-yl)phenyl phenylacetate
Benzeneacetic acid, 4-(2-quinoxalinyl)phenyl ester [ACD/Index Name]
Phénylacétate de 4-(2-quinoxalinyl)phényle [French] [ACD/IUPAC Name]
Phenyl-acetic acid 4-quinoxalin-2-yl-phenyl ester
(4-quinoxalin-2-ylphenyl) 2-phenylacetate
305857-92-5 [RN]
4-(quinoxalin-2-yl)phenyl 2-phenylacetate
4-quinoxalin-2-ylphenyl 2-phenylacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00203137 [DBID]
ZINC00285450 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.2±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1914.48
    ACD/KOC (pH 5.5): 7778.37
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1914.48
    ACD/KOC (pH 7.4): 7778.39
    Polar Surface Area: 52 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 273.6±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) =  4.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  1.889
           log Kow used: 4.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.63626 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.567E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.18  (KowWin est)
      Log Kaw used:  -9.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.242
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9424
       Biowin2 (Non-Linear Model)     :   0.9903
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1026
       Biowin6 (MITI Non-Linear Model):   0.0357
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2317
     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):  3.65E-006 Pa (2.74E-008 mm Hg)
      Log Koa (Koawin est  ): 13.242
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.821 
           Octanol/air (Koa) model:  4.29 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.967 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.4862 E-12 cm3/molecule-sec
          Half-Life =     1.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.530 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.389E+005
          Log Koc:  5.143 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.127E+000  L/mol-sec
      Kb Half-Life at pH 8:       3.771  days   
      Kb Half-Life at pH 7:      37.712  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.522 (BCF = 332.9)
           log Kow used: 4.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.095E+007  hours   (2.123E+006 days)
        Half-Life from Model Lake : 5.558E+008  hours   (2.316E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.89  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    38.50  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       0.00685         27.1         1000       
       Water     10.7            900          1000       
       Soil      85.4            1.8e+003     1000       
       Sediment  3.85            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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