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3-Chloro-N-(1-isobutyl-7-methyl-1H-pyrazolo[3,4-b]quinolin-3-yl)benzamide
Cc1ccc2cc3c(nn(c3nc2c1)CC(C)C)NC(=O)c4cccc(c4)Cl
InChI=1S/C22H21ClN4O/c1-13(2)12-27-21-18(11-15-8-7-14(3)9-19(15)24-21)20(26-27)25-22(28)16-5-4-6-17(23)10-16/h4-11,13H,12H2,1-3H3,(H,25,26,28)
VTEATGVXYIJVNB-UHFFFAOYSA-N
CSID:1532614, http://www.chemspider.com/Chemical-Structure.1532614.html (accessed 00:55, Jun 1, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.57 (Adapted Stein & Brown method) Melting Pt (deg C): 255.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-010 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): 0.008987 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.163E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -13.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6429 Biowin2 (Non-Linear Model) : 0.2112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9953 (months ) Biowin4 (Primary Survey Model) : 3.2525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2171 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5683 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 18.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 2.39E+006 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 = 29.0716 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.415 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 : 3.84E+005 Log Koc: 5.584 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 = 3.327 (BCF = 2124) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 4.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+012 hours (1.135E+011 days) Half-Life from Model Lake : 2.972E+013 hours (1.238E+012 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 1.92e-005 8.83 1000 Water 5.2 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 3.82e+003 hr
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