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3-{[2-(4-Pyridinyl)ethyl]sulfanyl}propanoic acid
c1cnccc1CCSCCC(=O)O
InChI=1S/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)
CQENZGODHXEUQJ-UHFFFAOYSA-N
CSID:2365443, http://www.chemspider.com/Chemical-Structure.2365443.html (accessed 11:57, May 4, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.05 (Adapted Stein & Brown method) Melting Pt (deg C): 125.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 7.037e+004 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35452 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 : 1.09E-012 atm-m3/mole Group Method: 4.77E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.188E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6198 Biowin2 (Non-Linear Model) : 0.3991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8079 (weeks ) Biowin4 (Primary Survey Model) : 3.8412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3567 Biowin6 (MITI Non-Linear Model): 0.2219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2384 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 12.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0714 E-12 cm3/molecule-sec Half-Life = 0.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303 Log Koc: 2.481 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: 1.67 (estimated) Volatilization from Water: Henry LC: 4.77E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.784E+010 hours (7.434E+008 days) Half-Life from Model Lake : 1.946E+011 hours (8.11E+009 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 9.78e-007 11.1 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 671 hr
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