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3,9-Dimethyl-1-(3-methylbenzyl)-7-(2-methyl-2-propen-1-yl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
Cc1cccc(c1)CN2c3nc4c(n3CC(=N2)C)c(=O)n(c(=O)n4C)CC(=C)C
InChI=1S/C21H24N6O2/c1-13(2)10-26-19(28)17-18(24(5)21(26)29)22-20-25(17)11-15(4)23-27(20)12-16-8-6-7-14(3)9-16/h6-9H,1,10-12H2,2-5H3
SDVGTVUEMHNTAJ-UHFFFAOYSA-N
CSID:11152951, http://www.chemspider.com/Chemical-Structure.11152951.html (accessed 11:24, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.71 (Adapted Stein & Brown method) Melting Pt (deg C): 274.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-011 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): 0.2241 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.516E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -11.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6154 Biowin2 (Non-Linear Model) : 0.1206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2570 (weeks-months) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3540 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4045 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 16.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 6.41E+003 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 = 115.7098 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 5028 Log Koc: 3.701 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 = 3.071 (BCF = 1177) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 7.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.559E+010 hours (6.496E+008 days) Half-Life from Model Lake : 1.701E+011 hours (7.086E+009 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0336 2.02 1000 Water 10.5 900 1000 Soil 70.1 1.8e+003 1000 Sediment 19.3 8.1e+003 0 Persistence Time: 1.68e+003 hr
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