ChemSpider 2D Image | 2-Methyl-7-phenylimidazo[1,2-a]pyrazin-3(7H)-one | C13H11N3O

2-Methyl-7-phenylimidazo[1,2-a]pyrazin-3(7H)-one

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID108791

More details:






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

2-Methyl-7-phenylimidazo[1,2-a]pyrazin-3(7H)-on [German] [ACD/IUPAC Name]
2-Methyl-7-phenylimidazo[1,2-a]pyrazin-3(7H)-one [ACD/IUPAC Name]
2-Méthyl-7-phénylimidazo[1,2-a]pyrazin-3(7H)-one [French] [ACD/IUPAC Name]
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-
Imidazo[1,2-a]pyrazin-3(7H)-one, 2-methyl-7-phenyl- [ACD/Index Name]
102146-00-9 [RN]
Cla-phenyl
Cypridina luciferin analog
Mpdhip

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.1±30.7 °C
Index of Refraction: 1.664
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 68.80
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.07
Polar Surface Area: 36 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 179.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  212.1
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3530.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7733
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3658
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 7.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  2.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0213 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  845.8
      Log Koc:  2.927 

 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 = 1.268 (BCF = 18.52)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8214  hours   (342.2 days)
    Half-Life from Model Lake : 8.973E+004  hours   (3739 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           4.19         1000       
   Water     21.3            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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