Try beta.chemspider
- Double-bond stereo
(2E)-1-(5-Bromo-2-thienyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
O=C(\C=C\c1cc(OC)c(OC)c(OC)c1)c2sc(Br)cc2
InChI=1S/C16H15BrO4S/c1-19-12-8-10(9-13(20-2)16(12)21-3)4-5-11(18)14-6-7-15(17)22-14/h4-9H,1-3H3/b5-4+
MQNKKJWYZGESBK-SNAWJCMRSA-N
CSID:7125659, http://www.chemspider.com/Chemical-Structure.7125659.html (accessed 04:50, Jul 2, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.08 (Adapted Stein & Brown method) Melting Pt (deg C): 184.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-008 (Modified Grain method) Subcooled liquid VP: 9.16E-007 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): 1.892 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.331E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8573 Biowin2 (Non-Linear Model) : 0.8985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0194 (months ) Biowin4 (Primary Survey Model) : 3.3504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4886 Biowin6 (MITI Non-Linear Model): 0.1626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2108 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): 0.000122 Pa (9.16E-007 mm Hg) Log Koa (Koawin est ): 13.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 4.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.47 Mackay model : 0.663 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.5656 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.2256 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.575 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): 0.566 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5210 Log Koc: 3.717 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 = 1.447 (BCF = 27.96) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+008 hours (4.592E+006 days) Half-Life from Model Lake : 1.202E+009 hours (5.01E+007 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.000107 1.11 1000 Water 8.66 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.89e+003 hr
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