ChemSpider 2D Image | pyrazolo(3,4-b)pyrazine | C5H4N4

pyrazolo(3,4-b)pyrazine

  • Molecular FormulaC5H4N4
  • Average mass120.112 Da
  • Monoisotopic mass120.043594 Da
  • ChemSpider ID10417467

More details:






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

1H-Pyrazolo[3,4-b]pyrazin [German] [ACD/IUPAC Name]
1H-pyrazolo[3,4-b]pyrazine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyrazine [French] [ACD/Index Name] [ACD/IUPAC Name]
pyrazolo(3,4-b)pyrazine
"1H-PYRAZOLO[3,4-B]PYRAZINE"
"1H-PYRAZOLO[3,4-B]PYRAZINE"|"1H-PYRAZOLO[3,4-B]PYRAZINE"
[272-60-6]
1H-Pyrazolo[4,3-b]pyrazine
1H-pyrazolo3,4-bpyrazine
1H-pyrazolo4,3-bpyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 306.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 168.8±8.7 °C
Index of Refraction: 1.738
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.55
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.99
Polar Surface Area: 54 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 92.9±3.0 dyne/cm
Molar Volume: 81.5±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    Subcooled liquid VP: 0.00184 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):  2.454e+004
       log Kow used: -0.82 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -8.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.3586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.245 Pa (0.00184 mm Hg)
  Log Koa (Koawin est  ): 7.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  4.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000441 
       Mackay model           :  0.000977 
       Octanol/air (Koa) model:  0.000372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.7
      Log Koc:  1.068 

 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+006  hours   (1.371E+005 days)
    Half-Life from Model Lake :  3.59E+007  hours   (1.496E+006 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       0.00457         7.13         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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