Try beta.chemspider
1,1',1''-(1,3,5-Triazinane-1,3,5-triyl)tris(3-bromo-1-propanone)
C1N(CN(CN1C(=O)CCBr)C(=O)CCBr)C(=O)CCBr
InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
UYNTZRFVDTZUQI-UHFFFAOYSA-N
CSID:214914, http://www.chemspider.com/Chemical-Structure.214914.html (accessed 23:44, Jun 26, 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) = -1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.95 (Adapted Stein & Brown method) Melting Pt (deg C): 225.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-011 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 434.3 log Kow used: -1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5318e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.052E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.22 (KowWin est) Log Kaw used: -10.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0053 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0361 (months ) Biowin4 (Primary Survey Model) : 3.8603 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2742 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0056 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): 7.56E-007 Pa (5.67E-009 mm Hg) Log Koa (Koawin est ): 8.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97 Octanol/air (Koa) model: 0.00021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.0166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.1281 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.335 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3870 Log Koc: 3.588 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: -1.22 (estimated) Volatilization from Water: Henry LC: 1.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.55E+008 hours (3.146E+007 days) Half-Life from Model Lake : 8.237E+009 hours (3.432E+008 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 0.00453 2.67 1000 Water 49.6 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 1.15e+003 hr
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