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5-Ethylthieno[3,2-b]thiophene-2-carboxylic acid
OC(=O)c1cc2sc(cc2s1)CC
InChI=1S/C9H8O2S2/c1-2-5-3-6-7(12-5)4-8(13-6)9(10)11/h3-4H,2H2,1H3,(H,10,11)
NGZNPARTQHYMNV-UHFFFAOYSA-N
CSID:10506837, http://www.chemspider.com/Chemical-Structure.10506837.html (accessed 05:46, Jul 8, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.48 (Adapted Stein & Brown method) Melting Pt (deg C): 148.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method) Subcooled liquid VP: 3.44E-005 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): 24.7 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.149E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -6.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8780 Biowin2 (Non-Linear Model) : 0.9523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7431 (weeks-months) Biowin4 (Primary Survey Model) : 3.4807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4187 Biowin6 (MITI Non-Linear Model): 0.2645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7094 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): 0.00459 Pa (3.44E-005 mm Hg) Log Koa (Koawin est ): 10.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000654 Octanol/air (Koa) model: 0.00705 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0497 Octanol/air (Koa) model: 0.361 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5659 E-12 cm3/molecule-sec Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.461 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148 Log Koc: 2.170 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 = 0.500 (BCF = 3.162) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 4.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+005 hours (7761 days) Half-Life from Model Lake : 2.032E+006 hours (8.467E+004 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0325 18.9 1000 Water 11.6 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.45 8.1e+003 0 Persistence Time: 1.8e+003 hr
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