- Double-bond stereo
2-[1-(Ethoxyamino)propylidene]-5-mesityl-1,3-cyclohexanedione
CCC(=C1C(=O)CC(CC1=O)c2c(cc(cc2C)C)C)NOCC
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,21H,6-7,10-11H2,1-5H3/b20-16-
SOTLWPHEAQOHHC-SILNSSARSA-N
CSID:82844, http://www.chemspider.com/Chemical-Structure.82844.html (accessed 22:24, Apr 19, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.70 (Adapted Stein & Brown method) Melting Pt (deg C): 184.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-009 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 1.728 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7046 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.433E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -10.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8230 Biowin2 (Non-Linear Model) : 0.4336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1268 (months ) Biowin4 (Primary Survey Model) : 3.0539 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2377 Biowin6 (MITI Non-Linear Model): 0.0743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6824 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): 5.95E-005 Pa (4.46E-007 mm Hg) Log Koa (Koawin est ): 15.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0504 Octanol/air (Koa) model: 457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.646 Mackay model : 0.801 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.3404 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 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): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.139E+004 Log Koc: 4.057 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 = 2.616 (BCF = 413.3) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 2.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.965E+009 hours (1.652E+008 days) Half-Life from Model Lake : 4.326E+010 hours (1.802E+009 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 4.21e-006 1.43 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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