ChemSpider 2D Image | 6-Methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione | C6H5N5O2

6-Methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

  • Molecular FormulaC6H5N5O2
  • Average mass179.136 Da
  • Monoisotopic mass179.044327 Da
  • ChemSpider ID4508266

More details:

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

5016-18-2 [RN]
6-Methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
6-Methylpyrimido[5,4-e][1,2,4]triazin-5,7(6H,8H)-dion [German] [ACD/IUPAC Name]
6-Methylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
6-Methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione [ACD/IUPAC Name]
6-Méthylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione [French] [ACD/IUPAC Name]
6-Methylpyrimido[5,4-e]-1,2,4-triazine-5,7(6H,8H)-dione
Pyrimido[5,4-e]-1,2,4-triazine-5,7(6H,8H)-dione, 6-methyl- [ACD/Index Name]
1-demethyltoxoflavin
1-Demethyltoxoflavine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012188 [DBID]
AIDS-012188 [DBID]
BAS 00297748 [DBID]
NCI60_042239 [DBID]
NCIMech_000143 [DBID]
NSC 99733 [DBID]
NSC99733 [DBID]
ZINC02121518 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.44
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.86
Polar Surface Area: 88 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 116.0±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) =  -2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.14E-007 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):  1.637e+005
       log Kow used: -2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4152e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.08  (KowWin est)
  Log Kaw used:  -11.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6623
   Biowin2 (Non-Linear Model)     :   0.6142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  8.19E-005 Pa (6.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  0.00193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5491 E-12 cm3/molecule-sec
      Half-Life =     2.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (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: -2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.026E+010  hours   (1.261E+009 days)
    Half-Life from Model Lake : 3.301E+011  hours   (1.375E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.72e-006       56.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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