ChemSpider 2D Image | 1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione | C7H7N5O2

1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

  • Molecular FormulaC7H7N5O2
  • Average mass193.163 Da
  • Monoisotopic mass193.059967 Da
  • ChemSpider ID59912

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

1,6-Dimethyl-5,7-dioxo-1,5,6,7-tetrahydropyrimido[5,4-e]-as-triazine
1,6-Dimethylpyrimido[5,4-e][1,2,4]triazin-5,7(1H,6H)-dion [German] [ACD/IUPAC Name]
1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [ACD/IUPAC Name]
1,6-Diméthylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [French] [ACD/IUPAC Name]
1,6-Dimethylpyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione
84-82-2 [RN]
Pyrimido(5,4-e)-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-
Pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl- [ACD/Index Name]
1, 6-Dimethylpyrimido[5,4-e]-as-triazine-5,7(1H,6H)-dione
1,6-Dimethyl-5,7-dioxo-1,5,6, 7-tetrahydropyrimido[5,4-e]-as-triazine-5,7(1H,6H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-50812 [DBID]
AIDS027891 [DBID]
AIDS-027891 [DBID]
BRN 0021014 [DBID]
EU-0071380 [DBID]
KC 1017 [DBID]
MLS000087831 [DBID]
NSC 67078 [DBID]
NSC 68158 [DBID]
NSC67078 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 276.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.1±22.6 °C
Index of Refraction: 1.761
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 78 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 116.8±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    MP  (exp database):  178.5 deg C
    Subcooled liquid VP: 1.03E-005 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):  1.164e+004
       log Kow used: -0.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9466.1 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.323
      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)    :   0.1507
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7164
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  5.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.00411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7624 E-12 cm3/molecule-sec
      Half-Life =     2.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.2
      Log Koc:  2.954 

 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.624E+007  hours   (1.926E+006 days)
    Half-Life from Model Lake : 5.044E+008  hours   (2.102E+007 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       0.000474        53.9         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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