ChemSpider 2D Image | Phenacyl pyrazine | C12H10N2O

Phenacyl pyrazine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID454426

More details:

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

1-Phenyl-2-(2-pyrazinyl)ethanon [German] [ACD/IUPAC Name]
1-Phenyl-2-(2-pyrazinyl)ethanone [ACD/IUPAC Name]
1-Phényl-2-(2-pyrazinyl)éthanone [French] [ACD/IUPAC Name]
1-phenyl-2-(pyrazin-2-yl)ethanone
1-Phenyl-2-pyrazin-2-ylethanone
40061-45-8 [RN]
Ethanone, 1-phenyl-2-(2-pyrazinyl)- [ACD/Index Name]
Phenacyl pyrazine
[40061-45-8] [RN]
1-Phenyl-2-(pyrazin-2-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04037906 [DBID]
ZINC00154019 [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: 343.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 165.6±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.77
    ACD/KOC (pH 5.5): 136.83
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.77
    ACD/KOC (pH 7.4): 136.83
    Polar Surface Area: 43 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 168.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000477 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):  3277
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -7.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8428
   Biowin2 (Non-Linear Model)     :   0.8926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2229
 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):  0.0636 Pa (0.000477 mm Hg)
  Log Koa (Koawin est  ): 9.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0495 E-12 cm3/molecule-sec
      Half-Life =     3.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211
      Log Koc:  2.324 

 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 = -0.517 (BCF = 0.3041)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+006  hours   (8.006E+004 days)
    Half-Life from Model Lake : 2.096E+007  hours   (8.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00517         84.2         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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