ChemSpider 2D Image | Lumazine | C6H4N4O2

Lumazine

  • Molecular FormulaC6H4N4O2
  • Average mass164.122 Da
  • Monoisotopic mass164.033432 Da
  • ChemSpider ID9832

More details:



Featured data source



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

2,4(1H,3H)-pteridinedione [ACD/Index Name] [ACD/IUPAC Name]
2,4-dihydroxypteridine
2,4-Pteridindiol [German] [ACD/IUPAC Name]
2,4-Pteridinediol [ACD/Index Name] [ACD/IUPAC Name]
2,4-Ptéridinediol [French] [ACD/IUPAC Name]
207-652-7 [EINECS]
260MF9U4WC
487-21-8 [RN]
Lumazine
MFCD00066250 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62651_FLUKA [DBID]
AB-323/25048461 [DBID]
AIDS189866 [DBID]
AIDS-189866 [DBID]
C03212 [DBID]
CCRIS 4693 [DBID]
CHEBI:16489 [DBID]
L3307_ALDRICH [DBID]
NSC 225113 [DBID]
NSC 41801 [DBID]
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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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