Pyrido[2,3-b]pyrazine C7H5N3 structure

Flashcard maker : Robert Lollar

Molecular Formula C7H5N3
Average mass 131.135 Da
Density 1.3±0.1 g/cm3
Boiling Point 253.9±20.0 °C at 760 mmHg
Flash Point 115.9±14.7 °C
Molar Refractivity 38.4±0.3 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 65.4±3.0 dyne/cm
Molar Volume 103.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      142-144 °C Alfa Aesar
      143 °C Jean-Claude Bradley Open Melting Point Dataset 8364
      142-144 °C Alfa Aesar B22843
      142-144 °C SynQuest 69936, 3H32-1-G8
    • Experimental Flash Point:

  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-11695]
    • Safety:

      20/21/22 Novochemy
      [NC-11695]
      20/21/36/37/39 Novochemy
      [NC-11695]
      26-37 Alfa Aesar B22843
      36/37/38 Alfa Aesar B22843
      GHS07; GHS09 Novochemy
      [NC-11695]
      H315-H319-H335 Alfa Aesar B22843
      H332; H403 Novochemy
      [NC-11695]
      IRRITANT Matrix Scientific 085971
      Irritant SynQuest 3H32-1-G8, 69936
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22843
      P332+P313; P305+P351+P338 Novochemy
      [NC-11695]
      Warning Alfa Aesar B22843
      Warning Novochemy
      [NC-11695]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22843
      Xn Novochemy
      [NC-11695]
  • Gas Chromatography
    • Retention Index (Kovats):

      1213 (estimated with error: 83) NIST Spectra mainlib_80481, replib_301642

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

Density: 1.3±0.1 g/cm3
Boiling Point: 253.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 115.9±14.7 °C
Index of Refraction: 1.666
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 38.95
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 38.95
Polar Surface Area: 39 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 103.2±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) = 0.09
 Log Kow (Exper. database match) = -0.04
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 256.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00721 (Modified Grain method)
 Subcooled liquid VP: 0.0189 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): 9.845e+004
 log Kow used: -0.04 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.73E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.04 (exp database)
 Log Kaw used: -7.817 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.777
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6851
 Biowin2 (Non-Linear Model) : 0.7589
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9094 (weeks )
 Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3631
 Biowin6 (MITI Non-Linear Model): 0.3409
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3589
 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): 2.52 Pa (0.0189 mm Hg)
 Log Koa (Koawin est ): 7.777
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.19E-006 
 Octanol/air (Koa) model: 1.47E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.3E-005 
 Mackay model : 9.52E-005 
 Octanol/air (Koa) model: 0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec
 Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 199.2
 Log Koc: 2.299 

 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: -0.04 (expkow database)

 Volatilization from Water:
 Henry LC: 3.73E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.798E+006 hours (7.49E+004 days)
 Half-Life from Model Lake : 1.961E+007 hours (8.171E+005 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 0.00874 257 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 582 hr




 

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