Try beta.chemspider
3-Cyano-1-(4-fluorobenzoyl)-2-(3-pyridinyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide
c1ccc2c(c1)C=CC3N2C(C(C3(C#N)C(=O)N)c4cccnc4)C(=O)c5ccc(cc5)F
InChI=1S/C26H19FN4O2/c27-19-10-7-17(8-11-19)24(32)23-22(18-5-3-13-30-14-18)26(15-28,25(29)33)21-12-9-16-4-1-2-6-20(16)31(21)23/h1-14,21-23H,(H2,29,33)
ZFYUPPFFOBSGIC-UHFFFAOYSA-N
CSID:4464392, http://www.chemspider.com/Chemical-Structure.4464392.html (accessed 15:32, Jun 16, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.32 (Adapted Stein & Brown method) Melting Pt (deg C): 277.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.28E-012 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): 7.34 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1386.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.432E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -19.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2363 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9083 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1835 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1864 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): 9.71E-010 Pa (7.28E-012 mm Hg) Log Koa (Koawin est ): 23.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 1.64E+011 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 = 273.8582 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.121 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.072E+005 Log Koc: 5.316 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 = 1.539 (BCF = 34.62) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 3.67E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.341E+018 hours (1.392E+017 days) Half-Life from Model Lake : 3.644E+019 hours (1.518E+018 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.48e-010 0.64 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
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