ChemSpider 2D Image | 1,3,7,9-Tetramethylpyrimido[5',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6,8(1H,3H,7H,9H)-tetrone | C13H13N5O4

1,3,7,9-Tetramethylpyrimido[5',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6,8(1H,3H,7H,9H)-tetrone

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID281455

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

1,3,7,9-Tetramethylpyrimido[5',4':5,6]pyrido[2,3-d]pyrimidin-2,4,6,8(1H,3H,7H,9H)-tetron [German] [ACD/IUPAC Name]
1,3,7,9-Tetramethylpyrimido[5',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6,8(1H,3H,7H,9H)-tetrone [ACD/IUPAC Name]
1,3,7,9-Tétraméthylpyrimido[5',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6,8(1H,3H,7H,9H)-tétrone [French] [ACD/IUPAC Name]
Pyrido[2,3-d:6,5-d']dipyrimidine-2,4,6,8(1H,3H,7H,9H)-tetrone, 1,3,7,9-tetramethyl- [ACD/Index Name]
1,3,7,9-Tetramethyl-1,3,7,9-tetrahydropyrimidino[5',4'-6,5]pyridino[2,3-d]pyrimidine-2,4,6,8-tetraone
1,3,7,9-tetramethylpyrido[2,3-d:6,5-d']dipyrimidine-2,4,6,8(1H,3H,7H,9H)-tetraone
1,3,7,9-TETRAMETHYLPYRIDO[2,3-D:6,5-D']DIPYRIMIDINE-2,4,6,8(1H,3H,7H,9H)TETRONE
1,3,7,9-tetramethylpyrido-[2,3-d:6,5-d']-dipyrimidine-2,4,6,8-tetrone
4,6,12,14-tetramethyl-2,4,6,12,14-pentaazatricyclo[8.4.0.0,3,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
796-39-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS071901 [DBID]
AIDS-071901 [DBID]
NSC252013 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 279.9±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.66
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.66
Polar Surface Area: 94 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 206.5±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  2951
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -17.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6032
   Biowin2 (Non-Linear Model)     :   0.2145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1823
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  3.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8642 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.4
      Log Koc:  1.573 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.162E+016  hours   (1.734E+015 days)
    Half-Life from Model Lake :  4.54E+017  hours   (1.892E+016 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       2.14e-009       5.45         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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