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3-Hydroxy-4-(4-methoxyphenyl)-2,7-diphenyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
COc1ccc(cc1)C2c3c(nn(c3O)c4ccccc4)NC5=C2C(=O)CC(C5)c6ccccc6
InChI=1S/C29H25N3O3/c1-35-22-14-12-19(13-15-22)25-26-23(16-20(17-24(26)33)18-8-4-2-5-9-18)30-28-27(25)29(34)32(31-28)21-10-6-3-7-11-21/h2-15,20,25,34H,16-17H2,1H3,(H,30,31)
GCPXTLBSNXVMGC-UHFFFAOYSA-N
CSID:11709249, http://www.chemspider.com/Chemical-Structure.11709249.html (accessed 01:38, Jul 4, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.50 (Adapted Stein & Brown method) Melting Pt (deg C): 282.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-016 (Modified Grain method) Subcooled liquid VP: 2.1E-013 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): 0.009442 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -20.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9132 Biowin2 (Non-Linear Model) : 0.8782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9100 (months ) Biowin4 (Primary Survey Model) : 3.0379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3120 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9569 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): 2.8E-011 Pa (2.1E-013 mm Hg) Log Koa (Koawin est ): 26.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 3.6E+013 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 = 143.5169 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 9.494E+005 Log Koc: 5.977 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 = 3.910 (BCF = 8121) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 1.63E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.733E+018 hours (3.222E+017 days) Half-Life from Model Lake : 8.436E+019 hours (3.515E+018 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 3.68e-009 1.21 1000 Water 2.42 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 5.21e+003 hr
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