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2-Methyl-5-{2-[(4-pentylphenyl)sulfanyl]ethyl}pyridine
CCCCCc1ccc(cc1)SCCc2ccc(nc2)C
InChI=1S/C19H25NS/c1-3-4-5-6-17-9-11-19(12-10-17)21-14-13-18-8-7-16(2)20-15-18/h7-12,15H,3-6,13-14H2,1-2H3
XIXFSTLEZCEOBX-UHFFFAOYSA-N
CSID:13124013, http://www.chemspider.com/Chemical-Structure.13124013.html (accessed 12:36, May 2, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.17 (Adapted Stein & Brown method) Melting Pt (deg C): 144.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-007 (Modified Grain method) Subcooled liquid VP: 7.36E-006 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): 0.5033 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-008 atm-m3/mole Group Method: 4.06E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.547E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -5.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7228 Biowin2 (Non-Linear Model) : 0.6666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3970 (weeks-months) Biowin4 (Primary Survey Model) : 3.4604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0995 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): 0.000981 Pa (7.36E-006 mm Hg) Log Koa (Koawin est ): 12.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00306 Octanol/air (Koa) model: 0.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0994 Mackay model : 0.197 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0285 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.007 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.437E+005 Log Koc: 5.387 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 = 4.431 (BCF = 2.696e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 4.06E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.496E+004 hours (1040 days) Half-Life from Model Lake : 2.724E+005 hours (1.135E+004 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.0652 8.02 1000 Water 2.25 900 1000 Soil 35.4 1.8e+003 1000 Sediment 62.3 8.1e+003 0 Persistence Time: 3.28e+003 hr
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