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4-(2,5-Dimethoxyphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CCCSC1=C(C(CC(=O)N1)c2cc(ccc2OC)OC)C#N
InChI=1S/C17H20N2O3S/c1-4-7-23-17-14(10-18)12(9-16(20)19-17)13-8-11(21-2)5-6-15(13)22-3/h5-6,8,12H,4,7,9H2,1-3H3,(H,19,20)
FOLHNTDIDJAMGK-UHFFFAOYSA-N
CSID:2131076, http://www.chemspider.com/Chemical-Structure.2131076.html (accessed 21:26, Apr 28, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.94 (Adapted Stein & Brown method) Melting Pt (deg C): 225.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-011 (Modified Grain method) Subcooled liquid VP: 5.68E-009 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): 50.19 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 429.45 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 : 5.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.538E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -10.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4249 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1369 (months ) Biowin4 (Primary Survey Model) : 3.5941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4466 Biowin6 (MITI Non-Linear Model): 0.1781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0502 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): 7.57E-007 Pa (5.68E-009 mm Hg) Log Koa (Koawin est ): 12.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2543 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2425 Log Koc: 3.385 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 = 1.042 (BCF = 11.02) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 5.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.937E+009 hours (8.072E+007 days) Half-Life from Model Lake : 2.113E+010 hours (8.806E+008 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.000809 3.1 1000 Water 18.2 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.14e+003 hr
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