Try beta.chemspider
Trimethyl 1,3,5-triazinane-1,3,5-tricarboxylate
COC(=O)N1CN(CN(C1)C(=O)OC)C(=O)OC
InChI=1S/C9H15N3O6/c1-16-7(13)10-4-11(8(14)17-2)6-12(5-10)9(15)18-3/h4-6H2,1-3H3
HRCGLOHKYLYNQJ-UHFFFAOYSA-N
CSID:466713, http://www.chemspider.com/Chemical-Structure.466713.html (accessed 01:02, May 10, 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) = -1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.21 (Adapted Stein & Brown method) Melting Pt (deg C): 94.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000184 (Modified Grain method) Subcooled liquid VP: 0.000867 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): 1.006e+004 log Kow used: -1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.287E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.17 (KowWin est) Log Kaw used: -6.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8618 Biowin2 (Non-Linear Model) : 0.9111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4817 (weeks-months) Biowin4 (Primary Survey Model) : 4.0517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1351 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2373 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): 0.116 Pa (0.000867 mm Hg) Log Koa (Koawin est ): 4.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E-005 Octanol/air (Koa) model: 1.91E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000936 Mackay model : 0.00207 Octanol/air (Koa) model: 1.52E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.6709 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.5 Log Koc: 2.363 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.919E-012 L/mol-sec Kb Half-Life at pH 8: 3.174E+009 years Kb Half-Life at pH 7: 3.174E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.17 (estimated) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+004 hours (1851 days) Half-Life from Model Lake : 4.848E+005 hours (2.02E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0919 1.53 1000 Water 51.9 900 1000 Soil 47.9 1.8e+003 1000 Sediment 0.0997 8.1e+003 0 Persistence Time: 654 hr
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