Try beta.chemspider
Triethyl 1,3,5-triazinane-1,3,5-tricarboxylate
CCOC(=O)N1CN(CN(C1)C(=O)OCC)C(=O)OCC
InChI=1S/C12H21N3O6/c1-4-19-10(16)13-7-14(11(17)20-5-2)9-15(8-13)12(18)21-6-3/h4-9H2,1-3H3
AKIQPYJQSYBNFI-UHFFFAOYSA-N
CSID:306765, http://www.chemspider.com/Chemical-Structure.306765.html (accessed 21:18, Apr 25, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.56 (Adapted Stein & Brown method) Melting Pt (deg C): 113.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method) Subcooled liquid VP: 0.000115 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): 318.4 log Kow used: 0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.930E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -5.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8418 Biowin2 (Non-Linear Model) : 0.8494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3887 (weeks-months) Biowin4 (Primary Survey Model) : 3.9910 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1120 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3153 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): 0.0153 Pa (0.000115 mm Hg) Log Koa (Koawin est ): 5.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000196 Octanol/air (Koa) model: 2.4E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00702 Mackay model : 0.0154 Octanol/air (Koa) model: 1.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.6640 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1446 Log Koc: 3.160 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: 0.30 (estimated) Volatilization from Water: Henry LC: 4.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+004 hours (851.5 days) Half-Life from Model Lake : 2.231E+005 hours (9295 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.107 1.43 1000 Water 52.1 900 1000 Soil 47.7 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 612 hr
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