ChemSpider 2D Image | 2-Phenacyl-quinoxaline | C16H12N2O

2-Phenacyl-quinoxaline

  • Molecular FormulaC16H12N2O
  • Average mass248.279 Da
  • Monoisotopic mass248.094955 Da
  • ChemSpider ID496678

More details:

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

1-Phenyl-2-(2-quinoxalinyl)ethanone [ACD/IUPAC Name]
1-Phényl-2-(2-quinoxalinyl)éthanone [French] [ACD/IUPAC Name]
1-Phenyl-2-(quinoxalin-2-yl)ethanone
2-(2-Chinoxalinyl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-Phenacyl-quinoxaline
Ethanone, 1-phenyl-2-(2-quinoxalinyl)- [ACD/Index Name]
[16310-38-6] [RN]
16310-38-6 [RN]
1-PHENYL-2-(QUINOXALIN-2-YL)ETHAN-1-ONE
1-phenyl-2-quinoxalin-2-ylethan-1-one
More...

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

MFCD00483316 [DBID]
MFCD04115824 [DBID]
PubChem Substance ID 24884288 [DBID]
ZINC00154018 [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: 409.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 203.4±31.0 °C
Index of Refraction: 1.662
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.92
ACD/KOC (pH 5.5): 898.91
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.92
ACD/KOC (pH 7.4): 898.91
Polar Surface Area: 43 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 202.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-007  (Modified Grain method)
    Subcooled liquid VP: 9.15E-006 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):  175.6
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  327.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.8032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1177
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4137
 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):  0.00122 Pa (9.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0816 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4477 E-12 cm3/molecule-sec
      Half-Life =     1.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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 = 0.389 (BCF = 2.446)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+007  hours   (9.174E+005 days)
    Half-Life from Model Lake : 2.402E+008  hours   (1.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000384        34.5         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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