1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)tris(2-propen-1-one)
C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
InChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2
FYBFGAFWCBMEDG-UHFFFAOYSA-N
CSID:63576, http://www.chemspider.com/Chemical-Structure.63576.html (accessed 09:27, Mar 28, 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) = -2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.50 (Adapted Stein & Brown method) Melting Pt (deg C): 163.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method) Subcooled liquid VP: 4.36E-006 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): 2.183e+005 log Kow used: -2.66 (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: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.464E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.66 (KowWin est) Log Kaw used: -8.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2593 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4857 (weeks-months) Biowin4 (Primary Survey Model) : 4.1044 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4653 Biowin6 (MITI Non-Linear Model): 0.2599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8893 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): 0.000581 Pa (4.36E-006 mm Hg) Log Koa (Koawin est ): 5.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00516 Octanol/air (Koa) model: 1.86E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.292 Octanol/air (Koa) model: 1.49E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7166 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec Half-Life = 2.183 Days (at 7E11 mol/cm3) Half-Life = 52.389 Hrs Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 616.8 Log Koc: 2.790 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 = 0.500 (BCF = 3.162) log Kow used: -2.66 (estimated) Volatilization from Water: Henry LC: 7.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+007 hours (5.463E+005 days) Half-Life from Model Lake : 1.43E+008 hours (5.96E+006 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 0.00121 2.06 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 968 hr
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