ChemSpider 2D Image | 2,6,8-Trimethyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7(6H)-trione | C8H9N5O3

2,6,8-Trimethyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7(6H)-trione

  • Molecular FormulaC8H9N5O3
  • Average mass223.189 Da
  • Monoisotopic mass223.070541 Da
  • ChemSpider ID183131

More details:






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

2,6,8-Trimethyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazin-3,5,7(6H)-trion [German] [ACD/IUPAC Name]
2,6,8-Trimethyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7(6H)-trione [ACD/IUPAC Name]
2,6,8-Triméthyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7(6H)-trione [French] [ACD/IUPAC Name]
Pyrimido[5,4-e]-1,2,4-triazine-3,5,7(6H)-trione, 2,8-dihydro-2,6,8-trimethyl- [ACD/Index Name]
2,8-Dihydro-2,6,8-trimethylpyrimido(5,4-e)-as-triazine-3,5,7-trione
2,8-dihydro-2,6,8-trimethyl-pyrimido[5,4-e]-1,2,4-triazine-3,5,7-(6H)-trione
22712-32-9 [RN]
2572-56-7 [RN]
2-Methylfervenulone
2-Methyl-fervenulone
More...

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

BRN 0540815 [DBID]
MSD-92 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 298.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.4±22.6 °C
Index of Refraction: 1.734
Molar Refractivity: 54.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.94
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 86 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 135.5±7.0 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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  2.646e+004
       log Kow used: -1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -14.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  9.79E-005 Pa (7.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  5.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6728 E-12 cm3/molecule-sec
      Half-Life =     2.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.9
      Log Koc:  2.344 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+013  hours   (9.297E+011 days)
    Half-Life from Model Lake : 2.434E+014  hours   (1.014E+013 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       1.38e-009       54.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement