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- Double-bond stereo
(2E)-1-[4-(Methylsulfanyl)phenyl]-3-phenyl-2-propen-1-one
CSc1ccc(cc1)C(=O)/C=C/c2ccccc2
InChI=1S/C16H14OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+
JJLWOUSIISUNDB-KPKJPENVSA-N
CSID:4526439, http://www.chemspider.com/Chemical-Structure.4526439.html (accessed 21:44, Jun 15, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.56 (Adapted Stein & Brown method) Melting Pt (deg C): 123.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-006 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 5.166 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4513 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 : 6.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -6.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7614 Biowin2 (Non-Linear Model) : 0.6777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6366 (weeks-months) Biowin4 (Primary Survey Model) : 3.4634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1599 Biowin6 (MITI Non-Linear Model): 0.0559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4231 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): 0.00408 Pa (3.06E-005 mm Hg) Log Koa (Koawin est ): 10.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000735 Octanol/air (Koa) model: 0.0162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0259 Mackay model : 0.0556 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0933 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.7533 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.765 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.492 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): 0.0407 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.124E+004 Log Koc: 4.051 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 = 1.739 (BCF = 54.81) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 6.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383E+005 hours (5764 days) Half-Life from Model Lake : 1.509E+006 hours (6.288E+004 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.04 5.85 1000 Water 11.5 900 1000 Soil 83.4 1.8e+003 1000 Sediment 4.99 8.1e+003 0 Persistence Time: 1.72e+003 hr
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