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4-{2-[(4-Methoxyphenyl)sulfanyl]ethyl}pyridine
COc1ccc(cc1)SCCc2ccncc2
InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3
IUWQYMDPRUPDGB-UHFFFAOYSA-N
CSID:665775, http://www.chemspider.com/Chemical-Structure.665775.html (accessed 00:31, Apr 24, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.21 (Adapted Stein & Brown method) Melting Pt (deg C): 118.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method) Subcooled liquid VP: 9.4E-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): 357 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-009 atm-m3/mole Group Method: 5.11E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.947E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -7.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6628 Biowin2 (Non-Linear Model) : 0.6709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3099 (weeks-months) Biowin4 (Primary Survey Model) : 3.4836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2039 Biowin6 (MITI Non-Linear Model): 0.0825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7164 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): 0.0125 Pa (9.4E-005 mm Hg) Log Koa (Koawin est ): 10.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000239 Octanol/air (Koa) model: 0.0226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00857 Mackay model : 0.0188 Octanol/air (Koa) model: 0.644 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0655 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.734E+004 Log Koc: 4.437 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 = 2.138 (BCF = 137.3) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 5.11E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.795E+005 hours (7478 days) Half-Life from Model Lake : 1.958E+006 hours (8.158E+004 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0343 10.2 1000 Water 11.9 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.75e+003 hr
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