1,3,7,9-Tetrabutylpyrimido[5,4-g]pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone 5-oxide
CCCCn1c2c(c(=O)n(c1=O)CCCC)[n+](c3c(n2)n(c(=O)n(c3=O)CCCC)CCCC)[O-]
InChI=1S/C24H36N6O5/c1-5-9-13-26-19-17(21(31)28(23(26)33)15-11-7-3)30(35)18-20(25-19)27(14-10-6-2)24(34)29(22(18)32)16-12-8-4/h5-16H2,1-4H3
MTWAUWYOWWKLNY-UHFFFAOYSA-N
CSID:2339812, http://www.chemspider.com/Chemical-Structure.2339812.html (accessed 14:08, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
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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