Lumazine C6H4N4O2 structure – Flashcards

Flashcard maker : Cindy Krause

Molecular Formula C6H4N4O2
Average mass 164.122 Da
Density 1.8±0.1 g/cm3
Boiling Point 551.1±60.0 °C at 760 mmHg
Flash Point 287.1±32.9 °C
Molar Refractivity 40.2±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 134.5±3.0 dyne/cm
Molar Volume 93.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      348 °C Alfa Aesar
      348 °C Jean-Claude Bradley Open Melting Point Dataset 1510
      348.5 °C Jean-Claude Bradley Open Melting Point Dataset 19821
      348 °C Alfa Aesar L06732
      349 °C Oakwood 078468
      349 °C Biosynth L-8500
      349 °C LabNetwork LN00175339
      348.5 °C FooDB FDB005597
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-20513]
    • Safety:

      20/21/22 Novochemy
      [NC-20513]
      20/21/36/37/39 Novochemy
      [NC-20513]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06732
      GHS07; GHS09 Novochemy
      [NC-20513]
      H304; H332; H403 Novochemy
      [NC-20513]
      IRRITANT Matrix Scientific 074800
      P261; P262 Biosynth L-8500
      P332+P313; P305+P351+P338 Novochemy
      [NC-20513]
      R22 Novochemy
      [NC-20513]
      Warning Novochemy
      [NC-20513]
  • Gas Chromatography
    • Retention Index (Kovats):

      1481 (estimated with error: 83) NIST Spectra mainlib_233636, replib_286486, replib_21897

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

Density: 1.8±0.1 g/cm3
Boiling Point: 551.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 287.1±32.9 °C
Index of Refraction: 1.809
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -4.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 134.5±3.0 dyne/cm
Molar Volume: 93.3±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) = -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 435.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 182.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method)
 MP (exp database): 348.5 deg C
 Subcooled liquid VP: 1.13E-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): 7203
 log Kow used: -0.41 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1250 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.4894e+005 mg/L
 Wat Sol (Exper. database match) = 1250.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.90E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.895E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.41 (KowWin est)
 Log Kaw used: -11.926 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.516
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6694
 Biowin2 (Non-Linear Model) : 0.6633
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8365 (weeks )
 Biowin4 (Primary Survey Model) : 3.6109 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2403
 Biowin6 (MITI Non-Linear Model): 0.1222
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6452
 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): 0.000151 Pa (1.13E-006 mm Hg)
 Log Koa (Koawin est ): 11.516
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0199 
 Octanol/air (Koa) model: 0.0805 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.418 
 Mackay model : 0.614 
 Octanol/air (Koa) model: 0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5870 E-12 cm3/molecule-sec
 Half-Life = 1.914 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.973 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.516 (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: -0.41 (estimated)

 Volatilization from Water:
 Henry LC: 2.9E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.586E+010 hours (1.078E+009 days)
 Half-Life from Model Lake : 2.822E+011 hours (1.176E+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 7.47e-005 45.9 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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