Try beta.chemspider
Diethyl 4-hydroxy-6,6,7,7-tetramethyl-1-azabicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
CCOC(=O)C1=C(N2C(CC1(CC2(C)C)O)(C)C)C(=O)OCC
InChI=1S/C17H27NO5/c1-7-22-13(19)11-12(14(20)23-8-2)18-15(3,4)9-17(11,21)10-16(18,5)6/h21H,7-10H2,1-6H3
XJGKZQSYCINXPN-UHFFFAOYSA-N
CSID:519341, http://www.chemspider.com/Chemical-Structure.519341.html (accessed 01:52, Apr 27, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.91 (Adapted Stein & Brown method) Melting Pt (deg C): 129.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 677 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22600 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.613E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -10.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1839 Biowin2 (Non-Linear Model) : 0.3004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8693 (months ) Biowin4 (Primary Survey Model) : 3.0879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6903 Biowin6 (MITI Non-Linear Model): 0.4575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5632 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): 0.000227 Pa (1.7E-006 mm Hg) Log Koa (Koawin est ): 13.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 5.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.323 Mackay model : 0.514 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9485 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.763 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.68 Log Koc: 1.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.209 (BCF = 16.17) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 3.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.429E+009 hours (1.429E+008 days) Half-Life from Model Lake : 3.741E+010 hours (1.559E+009 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 2.76e-006 8.98 1000 Water 14.9 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.35e+003 hr
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