ChemSpider 2D Image | 5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione | C7H7N5O2

5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione

  • Molecular FormulaC7H7N5O2
  • Average mass193.163 Da
  • Monoisotopic mass193.059967 Da
  • ChemSpider ID296683

More details:






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

5,7-Dimethylpyrimido[4,5-e][1,2,4]triazin-6,8(5H,7H)-dion [German] [ACD/IUPAC Name]
5,7-Dimethylpyrimido[4,5-e][1,2,4]triazine-6,8(5H,7H)-dione [ACD/IUPAC Name]
5,7-Diméthylpyrimido[4,5-e][1,2,4]triazine-6,8(5H,7H)-dione [French] [ACD/IUPAC Name]
5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
5,7-Dimethylpyrimido[4,5-E]-1,2,4-triazine-6,8(5H,7H)-dione
Pyrimido(4,5-e)-1,2,4-triazine-6,8(5H,7H)-dione, 5,7-dimethyl-
Pyrimido[4,5-e]-1,2,4-triazine-6,8(5H,7H)-dione, 5,7-dimethyl- [ACD/Index Name]
16044-79-4 [RN]
5,7-DIMETHYL-5H,6H,7H,8H-PYRIMIDO[4,5-E][1,2,4]TRIAZINE-6,8-DIONE
5,7-Dimethyl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS050932 [DBID]
AIDS-050932 [DBID]
BAS 05044508 [DBID]
MLS000076277 [DBID]
MLS000114445 [DBID]
NSC 341599 [DBID]
NSC341599 [DBID]
SMR000013158 [DBID]
ZINC00488505 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 417.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.1±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.80
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.80
Polar Surface Area: 79 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 131.0±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  4.755e+004
       log Kow used: -1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7575e+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 :   5.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.822E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.54  (KowWin est)
  Log Kaw used:  -10.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.5660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7723  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 9.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.000327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.0255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1483 E-12 cm3/molecule-sec
      Half-Life =     4.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.378 (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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+009  hours   (6.397E+007 days)
    Half-Life from Model Lake : 1.675E+010  hours   (6.979E+008 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       1.91e-005       119          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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