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ChemSpider 2D Image | 3,4-Dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione | C8H8N2O2

3,4-Dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID668869

More details:

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

2H-Pyrido[1,2-a]pyrazine-1,8-dione, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-pyrido[1,2-a]pyrazin-1,8-dion [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione [French] [ACD/IUPAC Name]
5368-43-4 [RN]
1H,2H,3H,4H,8H-pyrido[1,2-a]piperazine-1,8-dione
5-hydro-2H,3H,4H-pyridino[1,2-a]1,4-diazaperhydroine-1,8-dione
MFCD02252579

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

EU-0072930 [DBID]
ZINC00240028 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 42.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.97
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.75
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.75
Polar Surface Area: 49 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 118.7±5.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  2254
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.6666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6591
 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):  0.0088 Pa (6.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0493 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 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): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.69
      Log Koc:  1.136 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.099E+010  hours   (1.708E+009 days)
    Half-Life from Model Lake : 4.472E+011  hours   (1.863E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.57e-007       5.93         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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