Try beta.chemspider
2,6,10-Triisopropyl-3,3,7,7,11,11-hexamethylhexahydrotriimidazo[1,5-a:1',5'-c:1'',5''-e][1,3,5]triazine-1,5,9(2H,6H,10H)-trione
CC(C)N1C(=O)N2C(C1(C)C)N3C(C(N(C3=O)C(C)C)(C)C)N4C2C(N(C4=O)C(C)C)(C)C
InChI=1S/C24H42N6O3/c1-13(2)28-19(31)25-16(22(28,7)8)26-18(24(11,12)29(14(3)4)20(26)32)27-17(25)23(9,10)30(15(5)6)21(27)33/h13-18H,1-12H3
DGOSMRPMEWSYQD-UHFFFAOYSA-N
CSID:515889, http://www.chemspider.com/Chemical-Structure.515889.html (accessed 17:53, May 18, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.05 (Adapted Stein & Brown method) Melting Pt (deg C): 237.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-009 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): 28.98 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -19.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0245 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5404 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7199 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5711 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5007 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 21.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 4.04E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.8845 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.683E+005 Log Koc: 5.226 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 = 0.771 (BCF = 5.897) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.21E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.041E+018 hours (4.336E+016 days) Half-Life from Model Lake : 1.135E+019 hours (4.731E+017 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 7.28e-012 2.36 1000 Water 25.9 4.32e+003 1000 Soil 74 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.78e+003 hr
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