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(2-Methoxyphenyl)(2-thienyl)methanone
COc1ccccc1C(=O)c2cccs2
InChI=1S/C12H10O2S/c1-14-10-6-3-2-5-9(10)12(13)11-7-4-8-15-11/h2-8H,1H3
HBTWCIUCSZGWDX-UHFFFAOYSA-N
CSID:555284, http://www.chemspider.com/Chemical-Structure.555284.html (accessed 00:13, Apr 24, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.85 (Adapted Stein & Brown method) Melting Pt (deg C): 103.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000318 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): 87.66 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -5.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7824 Biowin2 (Non-Linear Model) : 0.8461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6362 (weeks-months) Biowin4 (Primary Survey Model) : 3.5877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4337 Biowin6 (MITI Non-Linear Model): 0.3189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1254 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): 0.0424 Pa (0.000318 mm Hg) Log Koa (Koawin est ): 8.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E-005 Octanol/air (Koa) model: 0.000108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00255 Mackay model : 0.00563 Octanol/air (Koa) model: 0.00856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1199 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 424.5 Log Koc: 2.628 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 = 0.807 (BCF = 6.414) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 6.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.386E+004 hours (577.6 days) Half-Life from Model Lake : 1.514E+005 hours (6307 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.204 8.82 1000 Water 16.4 900 1000 Soil 83 1.8e+003 1000 Sediment 0.418 8.1e+003 0 Persistence Time: 1.26e+003 hr
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