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1-Benzyl-6-(4-methylphenyl)-1,6-dihydro-3-pyridinecarbonitrile
Cc1ccc(cc1)C2C=CC(=CN2Cc3ccccc3)C#N
InChI=1S/C20H18N2/c1-16-7-10-19(11-8-16)20-12-9-18(13-21)15-22(20)14-17-5-3-2-4-6-17/h2-12,15,20H,14H2,1H3
WWTJLWBDEAYAEE-UHFFFAOYSA-N
CSID:298393, http://www.chemspider.com/Chemical-Structure.298393.html (accessed 12:02, May 1, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.81 (Adapted Stein & Brown method) Melting Pt (deg C): 163.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-008 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 35.38 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.879E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -7.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8957 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1763 (months ) Biowin4 (Primary Survey Model) : 3.0177 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0845 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4461 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): 0.000196 Pa (1.47E-006 mm Hg) Log Koa (Koawin est ): 11.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0153 Octanol/air (Koa) model: 0.0776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.356 Mackay model : 0.55 Octanol/air (Koa) model: 0.861 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.0748 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.774E+005 Log Koc: 5.249 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 = 2.332 (BCF = 214.6) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+006 hours (6.125E+004 days) Half-Life from Model Lake : 1.604E+007 hours (6.682E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00487 2.06 1000 Water 8.99 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.33 1.3e+004 0 Persistence Time: 2.74e+003 hr
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