Try beta.chemspider
Methyl (5-chloro-2-thienyl)acetate
COC(=O)Cc1ccc(s1)Cl
InChI=1S/C7H7ClO2S/c1-10-7(9)4-5-2-3-6(8)11-5/h2-3H,4H2,1H3
UDCBKVJFXVVZEI-UHFFFAOYSA-N
CSID:3902300, http://www.chemspider.com/Chemical-Structure.3902300.html (accessed 02:35, May 27, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.95 (Adapted Stein & Brown method) Melting Pt (deg C): 52.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0122 (Modified Grain method) Subcooled liquid VP: 0.0217 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): 326.9 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 540.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.362E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -3.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7032 Biowin2 (Non-Linear Model) : 0.9499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6366 (weeks-months) Biowin4 (Primary Survey Model) : 3.5678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4560 Biowin6 (MITI Non-Linear Model): 0.3507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2134 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): 2.89 Pa (0.0217 mm Hg) Log Koa (Koawin est ): 6.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-006 Octanol/air (Koa) model: 3.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.75E-005 Mackay model : 8.29E-005 Octanol/air (Koa) model: 2.99E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4212 E-12 cm3/molecule-sec Half-Life = 1.441 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.02E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123 Log Koc: 2.090 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.260 (BCF = 18.2) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 5.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 143.2 hours (5.968 days) Half-Life from Model Lake : 1678 hours (69.93 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 34.6 1000 Water 22.4 900 1000 Soil 76.2 1.8e+003 1000 Sediment 0.201 8.1e+003 0 Persistence Time: 945 hr
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