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- Double-bond stereo
(2E)-1-(4-Chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-2-propen-1-one
CSc1ccc(cc1)/C=C/C(=O)c2ccc(cc2)Cl
InChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
MGQPGLJXWRORLQ-NYYWCZLTSA-N
CSID:4527170, http://www.chemspider.com/Chemical-Structure.4527170.html (accessed 01:37, Jul 9, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.25 (Adapted Stein & Brown method) Melting Pt (deg C): 139.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-007 (Modified Grain method) Subcooled liquid VP: 1.08E-005 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): 0.9272 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.115E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -6.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4345 Biowin2 (Non-Linear Model) : 0.0276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3319 (weeks-months) Biowin4 (Primary Survey Model) : 3.2435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0554 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9481 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): 0.00144 Pa (1.08E-005 mm Hg) Log Koa (Koawin est ): 11.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00208 Octanol/air (Koa) model: 0.0953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.07 Mackay model : 0.143 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8696 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.5296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.82E+004 Log Koc: 4.260 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 = 2.235 (BCF = 171.9) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.99E+005 hours (8291 days) Half-Life from Model Lake : 2.171E+006 hours (9.046E+004 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0286 5.88 1000 Water 9.19 900 1000 Soil 73.9 1.8e+003 1000 Sediment 16.9 8.1e+003 0 Persistence Time: 1.99e+003 hr
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