N-(1-Butyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)butanamide
CCCCn1c2c(cc3cc(ccc3n2)OC)c(n1)NC(=O)CCC
InChI=1S/C19H24N4O2/c1-4-6-10-23-19-15(18(22-23)21-17(24)7-5-2)12-13-11-14(25-3)8-9-16(13)20-19/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22,24)
ZYSBXXKDSQHZIK-UHFFFAOYSA-N
CSID:1291792, http://www.chemspider.com/Chemical-Structure.1291792.html (accessed 11:24, Mar 29, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.58 (Adapted Stein & Brown method) Melting Pt (deg C): 232.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.4864 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.27 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]: 1.216E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -13.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.521 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) : 0.3024 Biowin6 (MITI Non-Linear Model): 0.0826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3620 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 17.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 8.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.6587 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.485 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.651E+004 Log Koc: 4.668 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 = 2.052 (BCF = 112.8) log Kow used: 3.57 (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: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 1.23e-006 4.97 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.983 8.1e+003 0 Persistence Time: 1.85e+003 hr
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