2-Methoxy-N-(7-methyl-1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide
CCCn1c2c(cc3ccc(cc3n2)C)c(n1)NC(=O)COC
InChI=1S/C17H20N4O2/c1-4-7-21-17-13(16(20-21)19-15(22)10-23-3)9-12-6-5-11(2)8-14(12)18-17/h5-6,8-9H,4,7,10H2,1-3H3,(H,19,20,22)
RSIKJHLNGSJCKV-UHFFFAOYSA-N
CSID:815270, http://www.chemspider.com/Chemical-Structure.815270.html (accessed 04:13, Apr 19, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.37 (Adapted Stein & Brown method) Melting Pt (deg C): 221.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-011 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 8.939 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7434.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.209E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -14.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5163 Biowin2 (Non-Linear Model) : 0.1697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3711 (weeks-months) Biowin4 (Primary Survey Model) : 3.5242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1343 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8237 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): 1.18E-006 Pa (8.85E-009 mm Hg) Log Koa (Koawin est ): 16.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 6.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1914 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3122 Log Koc: 3.494 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 = 1.063 (BCF = 11.56) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.717E+012 hours (2.382E+011 days) Half-Life from Model Lake : 6.237E+013 hours (2.599E+012 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 2.33e-007 7.98 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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