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2-[(2-Cyclopropyl-2-oxoethyl)sulfanyl]-4-(4-methoxyphenyl)-6-phenylnicotinonitrile
COc1ccc(cc1)c2cc(nc(c2C#N)SCC(=O)C3CC3)c4ccccc4
InChI=1S/C24H20N2O2S/c1-28-19-11-9-16(10-12-19)20-13-22(17-5-3-2-4-6-17)26-24(21(20)14-25)29-15-23(27)18-7-8-18/h2-6,9-13,18H,7-8,15H2,1H3
DWVOSWVNDLEMEV-UHFFFAOYSA-N
CSID:1661890, http://www.chemspider.com/Chemical-Structure.1661890.html (accessed 04:58, Jul 6, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.76 (Adapted Stein & Brown method) Melting Pt (deg C): 247.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 3.34E-010 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): 0.1465 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.604E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -12.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9761 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9590 (months ) Biowin4 (Primary Survey Model) : 3.2458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0557 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2730 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): 4.45E-008 Pa (3.34E-010 mm Hg) Log Koa (Koawin est ): 16.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.4 Octanol/air (Koa) model: 2.34E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8206 E-12 cm3/molecule-sec Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.593E+005 Log Koc: 5.555 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 = 2.954 (BCF = 898.6) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.31E+010 hours (3.462E+009 days) Half-Life from Model Lake : 9.065E+011 hours (3.777E+010 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.000262 10.8 1000 Water 7.06 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 12.1 1.3e+004 0 Persistence Time: 3.24e+003 hr
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