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5-(4-Hydroxyphenyl)-2-thiophenecarbaldehyde
c1cc(ccc1c2ccc(s2)C=O)O
InChI=1S/C11H8O2S/c12-7-10-5-6-11(14-10)8-1-3-9(13)4-2-8/h1-7,13H
CTJUQMCNJMQHLD-UHFFFAOYSA-N
CSID:12930338, http://www.chemspider.com/Chemical-Structure.12930338.html (accessed 06:02, Jun 1, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.31 (Adapted Stein & Brown method) Melting Pt (deg C): 135.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 625.1 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2643.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.471E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -8.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0508 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8265 (weeks ) Biowin4 (Primary Survey Model) : 3.7894 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6294 Biowin6 (MITI Non-Linear Model): 0.6416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4668 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 11.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 0.0665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.2789 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.773 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1084 Log Koc: 3.035 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 = 1.467 (BCF = 29.3) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.435E+007 hours (5.98E+005 days) Half-Life from Model Lake : 1.566E+008 hours (6.524E+006 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00111 5.55 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.205 3.24e+003 0 Persistence Time: 767 hr
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