Try beta.chemspider
- Double-bond stereo
(2E)-1-(5-Chloro-2-thienyl)-3-(2,4,5-trimethoxyphenyl)-2-propen-1-one
O=C(\C=C\c1cc(OC)c(OC)cc1OC)c2sc(Cl)cc2
InChI=1S/C16H15ClO4S/c1-19-12-9-14(21-3)13(20-2)8-10(12)4-5-11(18)15-6-7-16(17)22-15/h4-9H,1-3H3/b5-4+
GHQYMDOJVQCBGO-SNAWJCMRSA-N
CSID:5833290, http://www.chemspider.com/Chemical-Structure.5833290.html (accessed 01:50, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.08 (Adapted Stein & Brown method) Melting Pt (deg C): 172.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-008 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 3.742 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1635 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 : 1.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.350E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -9.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.9223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.4027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4603 Biowin6 (MITI Non-Linear Model): 0.1113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1915 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): 0.000241 Pa (1.81E-006 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.31 Mackay model : 0.499 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.2080 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.8680 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.573 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): 0.404 (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 = 1.423 (BCF = 26.49) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.584E+007 hours (2.327E+006 days) Half-Life from Model Lake : 6.091E+008 hours (2.538E+007 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000143 1.11 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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