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4-{2-[(4-Chlorobenzyl)sulfanyl]ethyl}pyridine
c1cc(ccc1CSCCc2ccncc2)Cl
InChI=1S/C14H14ClNS/c15-14-3-1-13(2-4-14)11-17-10-7-12-5-8-16-9-6-12/h1-6,8-9H,7,10-11H2
XXWPPRVLRDCHSL-UHFFFAOYSA-N
CSID:1623473, http://www.chemspider.com/Chemical-Structure.1623473.html (accessed 03:49, Jun 5, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.85 (Adapted Stein & Brown method) Melting Pt (deg C): 124.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-006 (Modified Grain method) Subcooled liquid VP: 6.53E-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): 87.14 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.689E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -6.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3396 Biowin2 (Non-Linear Model) : 0.0216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1206 (months ) Biowin4 (Primary Survey Model) : 3.2145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0962 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2083 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): 0.00871 Pa (6.53E-005 mm Hg) Log Koa (Koawin est ): 10.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 0.0174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 0.582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6853 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.289E+004 Log Koc: 4.360 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 = 2.597 (BCF = 395.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 6.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443E+005 hours (6012 days) Half-Life from Model Lake : 1.574E+006 hours (6.56E+004 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0271 11.8 1000 Water 8.54 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.03 1.3e+004 0 Persistence Time: 2.8e+003 hr
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