Try beta.chemspider
Ethyl [(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
CCOC(=O)CSc1c(c(cc(n1)C)C)C#N
InChI=1S/C12H14N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h5H,4,7H2,1-3H3
MJGLQPZIIGAXJZ-UHFFFAOYSA-N
CSID:595881, http://www.chemspider.com/Chemical-Structure.595881.html (accessed 19:35, Apr 26, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.77 (Adapted Stein & Brown method) Melting Pt (deg C): 133.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-006 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 87.82 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 734.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.538E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -7.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0643 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3400 (weeks-months) Biowin4 (Primary Survey Model) : 3.4946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5397 Biowin6 (MITI Non-Linear Model): 0.2958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7824 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): 0.00664 Pa (4.98E-005 mm Hg) Log Koa (Koawin est ): 10.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000452 Octanol/air (Koa) model: 0.00685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0161 Mackay model : 0.0349 Octanol/air (Koa) model: 0.354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0626 E-12 cm3/molecule-sec Half-Life = 1.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 772.6 Log Koc: 2.888 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.251 (BCF = 17.82) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.119E+006 hours (1.3E+005 days) Half-Life from Model Lake : 3.402E+007 hours (1.418E+006 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.00248 36.3 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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