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- Double-bond stereo
(2E)-3-(2-Furyl)-1-[4-(phenylsulfanyl)phenyl]-2-propen-1-one
c1ccc(cc1)Sc2ccc(cc2)C(=O)/C=C/c3ccco3
InChI=1S/C19H14O2S/c20-19(13-10-16-5-4-14-21-16)15-8-11-18(12-9-15)22-17-6-2-1-3-7-17/h1-14H/b13-10+
CJZHCOYGPMWAEV-JLHYYAGUSA-N
CSID:4687759, http://www.chemspider.com/Chemical-Structure.4687759.html (accessed 00:18, Jul 6, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.96 (Adapted Stein & Brown method) Melting Pt (deg C): 160.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-008 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.3195 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79081 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 : 1.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.391E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7366 Biowin2 (Non-Linear Model) : 0.5010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5216 (weeks-months) Biowin4 (Primary Survey Model) : 3.3884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0294 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6298 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): 0.000217 Pa (1.63E-006 mm Hg) Log Koa (Koawin est ): 12.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0138 Octanol/air (Koa) model: 0.929 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.333 Mackay model : 0.525 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.8464 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.5064 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.519 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.329E+005 Log Koc: 5.123 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 = 2.560 (BCF = 363.1) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.591E+005 hours (3.163E+004 days) Half-Life from Model Lake : 8.281E+006 hours (3.451E+005 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.0101 2.8 1000 Water 6.75 900 1000 Soil 63 1.8e+003 1000 Sediment 30.3 8.1e+003 0 Persistence Time: 2.38e+003 hr
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