ChemSpider 2D Image | 1,3,7,9-Tetrabutylpyrimido[5,4-g]pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone 5-oxide | C24H36N6O5

1,3,7,9-Tetrabutylpyrimido[5,4-g]pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone 5-oxide

  • Molecular FormulaC24H36N6O5
  • Average mass488.580 Da
  • Monoisotopic mass488.274719 Da
  • ChemSpider ID2339812

More details:

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

1,3,7,9-Tetrabutylpyrimido[5,4-g]pteridin-2,4,6,8(1H,3H,7H,9H)-tetron-5-oxid [German] [ACD/IUPAC Name]
1,3,7,9-Tetrabutylpyrimido[5,4-g]pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone 5-oxide [ACD/IUPAC Name]
5-Oxyde de 1,3,7,9-tétrabutylpyrimido[5,4-g]ptéridine-2,4,6,8(1H,3H,7H,9H)-tétrone [French] [ACD/IUPAC Name]
Pyrimido(5,4-g)pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone, 1,3,7,9-tetrabutyl-, 5-oxide
Pyrimido[5,4-g]pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone, 1,3,7,9-tetrabutyl-, 5-oxide [ACD/Index Name]
1,3,7,9-TETRABUTYL-2,4,6,8-TETRAOXOPYRIMIDO[5,4-G]PTERIDIN-5-IUM-5-OLATE
33070-58-5 [RN]
Ppo-54g5
Pyrimido(5,4-g)pteridinetetrone 5-oxide, 1,3,7,9-tetrabutyl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 710.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 383.3±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.21
ACD/KOC (pH 5.5): 1104.36
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.21
ACD/KOC (pH 7.4): 1104.36
Polar Surface Area: 120 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 374.5±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-020  (Modified Grain method)
    Subcooled liquid VP: 1.19E-016 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):  0.004514
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8323e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.138E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3106  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  1.59E-014 Pa (1.19E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6477 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1229
      Log Koc:  3.090 

 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 = 2.549 (BCF = 353.9)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.522E+014  hours   (1.051E+013 days)
    Half-Life from Model Lake : 2.751E+015  hours   (1.146E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.325           6.48         1000       
   Water     8.71            208          1000       
   Soil      42.2            416          1000       
   Sediment  48.7            1.87e+003    0          
     Persistence Time: 606 hr

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