ChemSpider 2D Image | 3,4-Dihydro-3-phenylpyrido[3,4-b]pyrazin-2(1H)-one | C13H11N3O

3,4-Dihydro-3-phenylpyrido[3,4-b]pyrazin-2(1H)-one

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID163602

More details:

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

3,4-Dihydro-3-phenylpyrido[3,4-b]pyrazin-2(1H)-one
3-Phenyl-3,4-dihydropyrido[3,4-b]pyrazin-2(1H)-on [German] [ACD/IUPAC Name]
3-Phenyl-3,4-dihydropyrido[3,4-b]pyrazin-2(1H)-one [ACD/IUPAC Name]
3-Phényl-3,4-dihydropyrido[3,4-b]pyrazin-2(1H)-one [French] [ACD/IUPAC Name]
43064-15-9 [RN]
Pyrido[3,4-b]pyrazin-2(1H)-one, 3,4-dihydro-3-phenyl- [ACD/Index Name]
3,4-Dihydro-3-phenylpyrido(3,4-b)pyrazin-2(1H)-one
Pyrido(3,4-b)pyrazin-2(1H)-one, 3,4-dihydro-3-phenyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.65
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 134.94
Polar Surface Area: 54 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 182.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2856
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -12.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5902
   Biowin2 (Non-Linear Model)     :   0.6804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1193
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 14.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  30.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3919 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2225
      Log Koc:  3.347 

 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 = 0.249 (BCF = 1.776)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+011  hours   (1.093E+010 days)
    Half-Life from Model Lake : 2.861E+012  hours   (1.192E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.49e-008       11.5         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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