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4,6-Dimethyl-2-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}nicotinonitrile
Cc1cc(nc(c1C#N)SCc2ccc(cc2)C(C)(C)C)C
InChI=1S/C19H22N2S/c1-13-10-14(2)21-18(17(13)11-20)22-12-15-6-8-16(9-7-15)19(3,4)5/h6-10H,12H2,1-5H3
ZOMPBPOULYNFMX-UHFFFAOYSA-N
CSID:756211, http://www.chemspider.com/Chemical-Structure.756211.html (accessed 10:54, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.75 (Adapted Stein & Brown method) Melting Pt (deg C): 169.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-008 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.03445 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.482E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -6.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6776 Biowin2 (Non-Linear Model) : 0.7383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8547 (months ) Biowin4 (Primary Survey Model) : 3.0254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0362 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3238 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): 0.00026 Pa (1.95E-006 mm Hg) Log Koa (Koawin est ): 12.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.294 Mackay model : 0.48 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7420 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.41E+005 Log Koc: 5.382 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 = 4.012 (BCF = 1.027e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.264E+004 hours (2193 days) Half-Life from Model Lake : 5.743E+005 hours (2.393E+004 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.0459 15.3 1000 Water 2.3 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 53 1.3e+004 0 Persistence Time: 4.86e+003 hr
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