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5-Chloro-4-methoxy-3-thiophenecarboxylate
Clc1scc(C([O-])=O)c1OC
InChI=1S/C6H5ClO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)/p-1
CEOFOUVVEMMYDW-UHFFFAOYSA-M
CSID:5306549, http://www.chemspider.com/Chemical-Structure.5306549.html (accessed 01:59, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.33 (Adapted Stein & Brown method) Melting Pt (deg C): 109.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000134 (Modified Grain method) Subcooled liquid VP: 0.000909 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): 409 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 561.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.304E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -6.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7822 Biowin2 (Non-Linear Model) : 0.9492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5967 (weeks-months) Biowin4 (Primary Survey Model) : 3.4894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7261 Biowin6 (MITI Non-Linear Model): 0.6577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7024 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): 0.121 Pa (0.000909 mm Hg) Log Koa (Koawin est ): 9.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E-005 Octanol/air (Koa) model: 0.000612 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000893 Mackay model : 0.00198 Octanol/air (Koa) model: 0.0467 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0062 E-12 cm3/molecule-sec Half-Life = 5.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.42 (estimated) Volatilization from Water: Henry LC: 2.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.15E+005 hours (1.312E+004 days) Half-Life from Model Lake : 3.436E+006 hours (1.432E+005 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.0215 128 1000 Water 16.9 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.61e+003 hr
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