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8-Isobutyl-3,3-dimethyl-6-[4-(4-nitrobenzoyl)-1-piperazinyl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CC(C)Cc1c2c(c(c(n1)N3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-])C#N)CC(OC2)(C)C
InChI=1S/C26H31N5O4/c1-17(2)13-23-22-16-35-26(3,4)14-20(22)21(15-27)24(28-23)29-9-11-30(12-10-29)25(32)18-5-7-19(8-6-18)31(33)34/h5-8,17H,9-14,16H2,1-4H3
TXRUECUQLYVSBR-UHFFFAOYSA-N
CSID:3561714, http://www.chemspider.com/Chemical-Structure.3561714.html (accessed 15:10, Apr 26, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.40 (Adapted Stein & Brown method) Melting Pt (deg C): 269.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-014 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 0.04704 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.210E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -18.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0495 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9982 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5836 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8515 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5680 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): 2.55E-009 Pa (1.91E-011 mm Hg) Log Koa (Koawin est ): 22.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+003 Octanol/air (Koa) model: 1.15E+010 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 = 96.6702 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.328 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 : 2.255E+004 Log Koc: 4.353 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 = 2.610 (BCF = 407.2) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+017 hours (5.126E+015 days) Half-Life from Model Lake : 1.342E+018 hours (5.592E+016 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 1.48e-009 2.65 1000 Water 3.77 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.51 3.89e+004 0 Persistence Time: 8.37e+003 hr
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