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5-{[(4-Chlorophenyl)sulfanyl]methyl}-2-furoic acid
c1cc(ccc1SCc2ccc(o2)C(=O)O)Cl
InChI=1S/C12H9ClO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
IOKGMENCMIZSOW-UHFFFAOYSA-N
CSID:2082721, http://www.chemspider.com/Chemical-Structure.2082721.html (accessed 18:19, Apr 25, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.49 (Adapted Stein & Brown method) Melting Pt (deg C): 151.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 7.873 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.362E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -8.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6141 Biowin2 (Non-Linear Model) : 0.4013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4866 (weeks-months) Biowin4 (Primary Survey Model) : 3.3025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2895 Biowin6 (MITI Non-Linear Model): 0.0824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1195 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 12.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7382 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1602 Log Koc: 3.205 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: 3.95 (estimated) Volatilization from Water: Henry LC: 1.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.078E+006 hours (2.116E+005 days) Half-Life from Model Lake : 5.54E+007 hours (2.308E+006 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.00149 5.27 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.32 8.1e+003 0 Persistence Time: 1.87e+003 hr
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