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N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)-2-methylpropanamide
CCCCn1c2c(cc3cc(ccc3n2)OC)c(n1)NC(=O)C(C)C
InChI=1S/C19H24N4O2/c1-5-6-9-23-18-15(17(22-23)21-19(24)12(2)3)11-13-10-14(25-4)7-8-16(13)20-18/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,22,24)
MTKVVGMWEHVVJD-UHFFFAOYSA-N
CSID:1304769, http://www.chemspider.com/Chemical-Structure.1304769.html (accessed 23:35, Apr 25, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.59 (Adapted Stein & Brown method) Melting Pt (deg C): 229.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-011 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 0.562 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -13.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0360 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6329 (weeks-months) Biowin4 (Primary Survey Model) : 3.9082 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1533 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6594 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): 4.55E-007 Pa (3.41E-009 mm Hg) Log Koa (Koawin est ): 17.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6 Octanol/air (Koa) model: 6.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.5030 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.979E+004 Log Koc: 4.600 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 = 1.996 (BCF = 99.05) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.943E+012 hours (1.643E+011 days) Half-Life from Model Lake : 4.301E+013 hours (1.792E+012 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 8.03e-007 5.19 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
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