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- Double-bond stereo
2-[(1E)-N-Ethoxybutanimidoyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one
CCC/C(=N\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O
InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
GGWHBJGBERXSLL-NBVRZTHBSA-N
CSID:10469292, http://www.chemspider.com/Chemical-Structure.10469292.html (accessed 22:23, Apr 28, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.86 (Adapted Stein & Brown method) Melting Pt (deg C): 172.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-009 (Modified Grain method) MP (exp database): 41 deg C VP (exp database): 7.50E-08 mm Hg at 20 deg C Subcooled liquid VP: 1.08E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.223 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 40 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03741 mg/L Wat Sol (Exper. database match) = 40.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.884E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -9.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7582 Biowin2 (Non-Linear Model) : 0.2793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6174 (weeks-months) Biowin4 (Primary Survey Model) : 3.4854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3151 Biowin6 (MITI Non-Linear Model): 0.0728 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1454 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 13.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 4.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.7194 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 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): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.288 (BCF = 193.9) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 9.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.11E+008 hours (4.623E+006 days) Half-Life from Model Lake : 1.21E+009 hours (5.043E+007 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000631 1.68 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.98 8.1e+003 0 Persistence Time: 1.86e+003 hr
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