5-(4-{2-Hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
Cc1c(cc(c(=O)[nH]1)C#N)c2ccc(cc2)OCC(CN3CCN(CC3)c4ccccc4OC)O
InChI=1S/C27H30N4O4/c1-19-24(15-21(16-28)27(33)29-19)20-7-9-23(10-8-20)35-18-22(32)17-30-11-13-31(14-12-30)25-5-3-4-6-26(25)34-2/h3-10,15,22,32H,11-14,17-18H2,1-2H3,(H,29,33)
KLEKLDFUYOZELG-UHFFFAOYSA-N
CSID:59283, http://www.chemspider.com/Chemical-Structure.59283.html (accessed 12:27, Sep 21, 2023)
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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.50 (Adapted Stein & Brown method) Melting Pt (deg C): 304.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-020 (Modified Grain method) Subcooled liquid VP: 1.22E-016 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): 1.92 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.973E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -23.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0508 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5480 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0804 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9827 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): 1.63E-014 Pa (1.22E-016 mm Hg) Log Koa (Koawin est ): 26.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+008 Octanol/air (Koa) model: 3.45E+013 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 = 299.8703 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.681 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.159000 E-17 cm3/molecule-sec Half-Life = 0.363 Days (at 7E11 mol/cm3) Half-Life = 8.707 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 : 6160 Log Koc: 3.790 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 = 0.876 (BCF = 7.52) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.35E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.448E+021 hours (3.937E+020 days) Half-Life from Model Lake : 1.031E+023 hours (4.294E+021 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 5.09e-009 0.779 1000 Water 7.65 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 0.164 3.89e+004 0 Persistence Time: 6.14e+003 hr
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