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- Double-bond stereo
2-Methyl-2-propanyl (3E)-3-[(dimethylamino)methylene]-4-oxo-1-piperidinecarboxylate
O=C(OC(C)(C)C)N1CC(/C(=O)CC1)=C\N(C)C
InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8+
YUSMZDVTEOAHDL-CSKARUKUSA-N
CSID:8786334, http://www.chemspider.com/Chemical-Structure.8786334.html (accessed 05:26, Jun 13, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.06 (Adapted Stein & Brown method) Melting Pt (deg C): 112.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-005 (Modified Grain method) Subcooled liquid VP: 0.000298 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): 4.155e+004 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.318E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -11.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3236 Biowin2 (Non-Linear Model) : 0.0181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1010 (months ) Biowin4 (Primary Survey Model) : 3.2108 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0800 Biowin6 (MITI Non-Linear Model): 0.0403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7963 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): 0.0397 Pa (0.000298 mm Hg) Log Koa (Koawin est ): 12.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-005 Octanol/air (Koa) model: 0.394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00272 Mackay model : 0.006 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8436 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.1 Log Koc: 2.083 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.231E-015 L/mol-sec Kb Half-Life at pH 8: 9.844E+012 years Kb Half-Life at pH 7: 9.844E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 1.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.263E+009 hours (3.443E+008 days) Half-Life from Model Lake : 9.014E+010 hours (3.756E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.23e-006 1.56 1000 Water 44.7 1.44e+003 1000 Soil 55.2 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.26e+003 hr
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