ChemSpider 2D Image | N-[4-(5-Oxo-5,6-dihydro-2-pyrazinyl)phenyl]acetamide | C12H11N3O2

N-[4-(5-Oxo-5,6-dihydro-2-pyrazinyl)phenyl]acetamide

  • Molecular FormulaC12H11N3O2
  • Average mass229.235 Da
  • Monoisotopic mass229.085129 Da
  • ChemSpider ID110258

More details:

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

Acetamide, N-[4-(5,6-dihydro-5-oxo-2-pyrazinyl)phenyl]- [ACD/Index Name]
N-[4-(5-Oxo-5,6-dihydro-2-pyrazinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(5-Oxo-5,6-dihydro-2-pyrazinyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(5-Oxo-5,6-dihydro-2-pyrazinyl)phényl]acétamide [French] [ACD/IUPAC Name]
5-(4-acetamidophenyl)pyrazin-2(1H)-one
89541-55-9 [RN]
Acetamide, N-(4-(4,5-dihydro-5-oxopyrazinyl)phenyl)-
N-(4-(4,5-Dihydro-5-oxopyrazinyl)phenyl)acetamide
N-[4-(5-OXO-6H-PYRAZIN-2-YL)PHENYL]ACETAMIDE
SK&F 94120

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.55
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.56
Polar Surface Area: 71 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 176.6±7.0 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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  2102
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.9202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2222
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2736
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 8.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.000226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.0178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0844 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2331
      Log Koc:  3.368 

 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 = 0.350 (BCF = 2.24)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+006  hours   (6.075E+004 days)
    Half-Life from Model Lake : 1.591E+007  hours   (6.627E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0266          14.2         1000       
   Water     35.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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