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2-(Hexylsulfanyl)-4-(5-methyl-2-furyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CCCCCCSC1=C(C(CC(=O)N1)c2ccc(o2)C)C#N
InChI=1S/C17H22N2O2S/c1-3-4-5-6-9-22-17-14(11-18)13(10-16(20)19-17)15-8-7-12(2)21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,19,20)
GZQWTMNUGUESAA-UHFFFAOYSA-N
CSID:568613, http://www.chemspider.com/Chemical-Structure.568613.html (accessed 09:49, Apr 25, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.89 (Adapted Stein & Brown method) Melting Pt (deg C): 215.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 1.95E-008 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): 5.427 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.413E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -7.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3309 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5075 (weeks-months) Biowin4 (Primary Survey Model) : 3.6606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2784 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7632 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): 2.6E-006 Pa (1.95E-008 mm Hg) Log Koa (Koawin est ): 11.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 0.0457 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.785 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.0713 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.583E+004 Log Koc: 4.412 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 = 1.988 (BCF = 97.27) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 4.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+006 hours (1.072E+005 days) Half-Life from Model Lake : 2.807E+007 hours (1.17E+006 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0467 1.52 1000 Water 16.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.14 8.1e+003 0 Persistence Time: 1.22e+003 hr
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