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- Double-bond stereo
(5Z)-5-{[(4-Fluorophenyl)amino]methylene}-4-methyl-2,6-dioxo-1-(2-phenylethyl)-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
CC\1=C(C(=O)N(C(=O)/C1=C\Nc2ccc(cc2)F)CCc3ccccc3)C#N
InChI=1S/C22H18FN3O2/c1-15-19(13-24)21(27)26(12-11-16-5-3-2-4-6-16)22(28)20(15)14-25-18-9-7-17(23)8-10-18/h2-10,14,25H,11-12H2,1H3/b20-14-
KAFOAVJAABPWKQ-ZHZULCJRSA-N
CSID:4558244, http://www.chemspider.com/Chemical-Structure.4558244.html (accessed 03:58, Jun 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.09 (Adapted Stein & Brown method) Melting Pt (deg C): 262.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.81E-011 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): 2.269 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.612E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0148 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6925 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3991 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3313 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): 6.41E-009 Pa (4.81E-011 mm Hg) Log Koa (Koawin est ): 16.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 468 Octanol/air (Koa) model: 2.23E+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 = 43.5902 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.945 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.725E+004 Log Koc: 4.435 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 = 2.020 (BCF = 104.7) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 9.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+012 hours (5.194E+010 days) Half-Life from Model Lake : 1.36E+013 hours (5.666E+011 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 5.45e-005 5.58 1000 Water 4.74 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.561 3.89e+004 0 Persistence Time: 7.62e+003 hr
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