Try beta.chemspider
2-(2-Thienylmethoxy)benzoic acid
c1ccc(c(c1)C(=O)O)OCc2cccs2
InChI=1S/C12H10O3S/c13-12(14)10-5-1-2-6-11(10)15-8-9-4-3-7-16-9/h1-7H,8H2,(H,13,14)
RRFAFXKXAHHJTP-UHFFFAOYSA-N
CSID:16828213, http://www.chemspider.com/Chemical-Structure.16828213.html (accessed 19:18, May 21, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.46 (Adapted Stein & Brown method) Melting Pt (deg C): 143.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 59.98 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.144E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9448 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7112 (weeks-months) Biowin4 (Primary Survey Model) : 3.5946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5892 Biowin6 (MITI Non-Linear Model): 0.5613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6043 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): 0.00295 Pa (2.21E-005 mm Hg) Log Koa (Koawin est ): 11.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 0.0295 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0355 Mackay model : 0.0753 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8603 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.6 Log Koc: 2.361 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: 3.14 (estimated) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.189E+006 hours (1.329E+005 days) Half-Life from Model Lake : 3.479E+007 hours (1.45E+006 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0022 6.78 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.388 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight