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2-Methyl-5-(2-thienyl)-3-furoic acid
Cc1c(cc(o1)c2cccs2)C(=O)O
InChI=1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)
YXDCRSXNEOKXDE-UHFFFAOYSA-N
CSID:2074902, http://www.chemspider.com/Chemical-Structure.2074902.html (accessed 14:32, Jun 28, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.34 (Adapted Stein & Brown method) Melting Pt (deg C): 134.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method) Subcooled liquid VP: 6.02E-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): 51.98 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.504E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -6.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8799 Biowin2 (Non-Linear Model) : 0.9548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7520 (weeks ) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5440 Biowin6 (MITI Non-Linear Model): 0.4371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3482 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00803 Pa (6.02E-005 mm Hg) Log Koa (Koawin est ): 10.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000374 Octanol/air (Koa) model: 0.00289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.029 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7415 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.1 Log Koc: 2.425 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: 3.38 (estimated) Volatilization from Water: Henry LC: 4.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+005 hours (7069 days) Half-Life from Model Lake : 1.851E+006 hours (7.712E+004 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0762 6.3 1000 Water 17.4 360 1000 Soil 82 720 1000 Sediment 0.605 3.24e+003 0 Persistence Time: 720 hr
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