ChemSpider 2D Image | 6-Oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxamide | C7H8N4O2

6-Oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxamide

  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID346679

More details:






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

6-Oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-carboxamid [German] [ACD/IUPAC Name]
6-Oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxamide [ACD/IUPAC Name]
6-Oxo-5,6,7,8-tétrahydroimidazo[1,5-a]pyrazine-1-carboxamide [French] [ACD/IUPAC Name]
Imidazo[1,5-a]pyrazine-1-carboxamide, 5,6,7,8-tetrahydro-6-oxo- [ACD/Index Name]
169298-24-2 [RN]
Imidazo[1,5-a]pyrazine-1-carboxamide, 5,6,7,8-tetrahydro-6-oxo- (9CI)
IMIDAZO[1,5-A]PYRAZINE-1-CARBOXAMIDE,5,6,7,8-TETRAHYDRO-6-OXO-

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

AIDS150987 [DBID]
AIDS-150987 [DBID]
NCI60_032300 [DBID]
NSC689741 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 703.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.3±32.9 °C
Index of Refraction: 1.819
Molar Refractivity: 43.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.78
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.09
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 90 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 89.8±7.0 dyne/cm
Molar Volume: 99.8±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.66E-008 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):  1.817e+004
       log Kow used: -0.97 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0821
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.3381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5224
 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):  1.15E-005 Pa (8.66E-008 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0117 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+011  hours   (5.132E+009 days)
    Half-Life from Model Lake : 1.344E+012  hours   (5.599E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.32e-006       4.93         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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