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- Double-bond stereo
(2E)-1-(3,4-Dimethoxyphenyl)-3-[4-(methylsulfanyl)phenyl]-2-propen-1-one
COc1ccc(cc1OC)C(=O)/C=C/c2ccc(cc2)SC
InChI=1S/C18H18O3S/c1-20-17-11-7-14(12-18(17)21-2)16(19)10-6-13-4-8-15(22-3)9-5-13/h4-12H,1-3H3/b10-6+
FWAAFYDERPUUOB-UXBLZVDNSA-N
CSID:4503511, http://www.chemspider.com/Chemical-Structure.4503511.html (accessed 04:49, Jul 4, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.87 (Adapted Stein & Brown method) Melting Pt (deg C): 158.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-008 (Modified Grain method) Subcooled liquid VP: 2.17E-006 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): 4.691 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94462 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 : 2.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.157E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -9.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8685 Biowin2 (Non-Linear Model) : 0.9301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3657 (weeks-months) Biowin4 (Primary Survey Model) : 3.5262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3561 Biowin6 (MITI Non-Linear Model): 0.1076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2535 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 12.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 2.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2351 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 53.8951 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.382 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): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5812 Log Koc: 3.764 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 = 1.466 (BCF = 29.21) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.399E+007 hours (1.833E+006 days) Half-Life from Model Lake : 4.799E+008 hours (1.999E+007 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00025 4.21 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
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