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Methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)carbonyl]-1-piperidinecarboxylate
O=C1OC(OC(=O)C1C(=O)C2CCN(C(=O)OC)CC2)(C)C
InChI=1S/C14H19NO7/c1-14(2)21-11(17)9(12(18)22-14)10(16)8-4-6-15(7-5-8)13(19)20-3/h8-9H,4-7H2,1-3H3
MEOXJENZJSZSHJ-UHFFFAOYSA-N
CSID:5482412, http://www.chemspider.com/Chemical-Structure.5482412.html (accessed 01:48, May 22, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.86 (Adapted Stein & Brown method) Melting Pt (deg C): 181.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-007 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): 1.577 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.226E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -13.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8492 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5059 (weeks-months) Biowin4 (Primary Survey Model) : 3.8716 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7144 Biowin6 (MITI Non-Linear Model): 0.6835 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1862 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 18.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 4.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2215 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.738 (BCF = 547.3) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.361E+012 hours (9.836E+010 days) Half-Life from Model Lake : 2.575E+013 hours (1.073E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 1.96e-008 7.97 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 7.06 8.1e+003 0 Persistence Time: 1.98e+003 hr
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