ChemSpider 2D Image | 2-(4-Chlorophenyl)-3-methyl-1-oxo-6-phenylpyrazin-1-ium-4(1H)-olate | C17H13ClN2O2

2-(4-Chlorophenyl)-3-methyl-1-oxo-6-phenylpyrazin-1-ium-4(1H)-olate

  • Molecular FormulaC17H13ClN2O2
  • Average mass312.750 Da
  • Monoisotopic mass312.066559 Da
  • ChemSpider ID1498868

More details:






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

2-(4-Chlorophenyl)-3-methyl-1-oxo-6-phenylpyrazin-1-ium-4(1H)-olate [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-méthyl-1-oxo-6-phénylpyrazin-1-ium-4(1H)-olate [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-3-methyl-1-oxo-6-phenylpyrazin-1-ium-4(1H)-olat [German] [ACD/IUPAC Name]
Pyrazinium, 2-(4-chlorophenyl)-1,4-dihydro-4-hydroxy-3-methyl-1-oxo-6-phenyl-, inner salt [ACD/Index Name]
3-(4-Chloro-phenyl)-2-methyl-5-phenyl-pyrazine 1,4-dioxide
690686-23-8 [RN]

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

ZINC02352164 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 46 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  617.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.67E-017  (Modified Grain method)
        Subcooled liquid VP: 4E-014 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):  25.31
           log Kow used: 3.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.97 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.20E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.414E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (KowWin est)
      Log Kaw used:  -17.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.359
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5438
       Biowin2 (Non-Linear Model)     :   0.1593
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3212  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1438
       Biowin6 (MITI Non-Linear Model):   0.0046
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7977
     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):  5.33E-012 Pa (4E-014 mm Hg)
      Log Koa (Koawin est  ): 20.359
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.63E+005 
           Octanol/air (Koa) model:  5.61E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.1427 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.916 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
          Half-Life =     0.042 Days (at 7E11 mol/cm3)
          Half-Life =      1.007 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.772E+005
          Log Koc:  5.443 
    
     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 = 1.649 (BCF = 44.55)
           log Kow used: 3.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.642E+015  hours   (3.601E+014 days)
        Half-Life from Model Lake : 9.428E+016  hours   (3.928E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.14  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.01  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       3.78e-005       0.65         1000       
       Water     12.7            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  0.323           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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