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2-Phenyl-3-(2-thienyl)propanoic acid
c1ccc(cc1)C(Cc2cccs2)C(=O)O
InChI=1S/C13H12O2S/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-8,12H,9H2,(H,14,15)
SRDHAZNTMXQYGM-UHFFFAOYSA-N
CSID:206532, http://www.chemspider.com/Chemical-Structure.206532.html (accessed 17:52, Jul 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.02 (Adapted Stein & Brown method) Melting Pt (deg C): 139.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-006 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 96.5 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.412E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -6.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9471 Biowin2 (Non-Linear Model) : 0.9646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9227 (weeks ) Biowin4 (Primary Survey Model) : 3.7660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2025 Biowin6 (MITI Non-Linear Model): 0.1249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2744 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): 0.00445 Pa (3.34E-005 mm Hg) Log Koa (Koawin est ): 10.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000674 Octanol/air (Koa) model: 0.00548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0511 Octanol/air (Koa) model: 0.305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7650 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1010 Log Koc: 3.004 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: 3.37 (estimated) Volatilization from Water: Henry LC: 2.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.472E+005 hours (1.447E+004 days) Half-Life from Model Lake : 3.788E+006 hours (1.578E+005 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0432 8.08 1000 Water 16.8 360 1000 Soil 82.6 720 1000 Sediment 0.573 3.24e+003 0 Persistence Time: 753 hr
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