Lumazine C6H4N4O2 structure

C6H4N4O2 structure
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 Physico-chemical Properties
  • 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

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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