- Double-bond stereo
2-{(1E)-N-[2-(4-Chlorophenoxy)propoxy]butanimidoyl}-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one
Clc1ccc(cc1)OC(C)CO\N=C(/CCC)\C=2C(=O)CC(CC=2O)C3CCCSC3
InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3/b26-21+
KRQUFUKTQHISJB-YYADALCUSA-N
CSID:10608134, http://www.chemspider.com/Chemical-Structure.10608134.html (accessed 04:26, Apr 20, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.37 (Adapted Stein & Brown method) Melting Pt (deg C): 245.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-015 (Modified Grain method) Subcooled liquid VP: 1.16E-012 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): 0.006179 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0704e-005 mg/L 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 : 4.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.625E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -11.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6407 Biowin2 (Non-Linear Model) : 0.0623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.1944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0805 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9172 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): 1.55E-010 Pa (1.16E-012 mm Hg) Log Koa (Koawin est ): 17.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+004 Octanol/air (Koa) model: 2.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.5924 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.496E+005 Log Koc: 5.175 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 = 4.061 (BCF = 1.152e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 4.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.121E+010 hours (1.3E+009 days) Half-Life from Model Lake : 3.405E+011 hours (1.419E+010 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.0143 1.48 1000 Water 2.44 1.44e+003 1000 Soil 37.1 2.88e+003 1000 Sediment 60.4 1.3e+004 0 Persistence Time: 4.2e+003 hr
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