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2-{[3-(2-Methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl 9-oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxylate
CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)COC(=O)c3ccc4c(c3)nc5n(c4=O)CCC5
InChI=1S/C27H27N5O4/c1-27(2,3)21-15-23(32(30-21)18-8-5-4-6-9-18)29-24(33)16-36-26(35)17-11-12-19-20(14-17)28-22-10-7-13-31(22)25(19)34/h4-6,8-9,11-12,14-15H,7,10,13,16H2,1-3H3,(H,29,33)
ZXJLDEQXBAUXKZ-UHFFFAOYSA-N
CSID:1560239, http://www.chemspider.com/Chemical-Structure.1560239.html (accessed 14:40, Jun 16, 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): 710.87 (Adapted Stein & Brown method) Melting Pt (deg C): 311.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-017 (Modified Grain method) Subcooled liquid VP: 8.54E-014 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): 0.9018 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.726E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -18.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0550 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9679 (months ) Biowin4 (Primary Survey Model) : 3.6385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1160 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6755 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): 1.14E-011 Pa (8.54E-014 mm Hg) Log Koa (Koawin est ): 21.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+005 Octanol/air (Koa) model: 7.82E+008 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 = 212.4458 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 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 : 2.882E+004 Log Koc: 4.460 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.562E-001 L/mol-sec Kb Half-Life at pH 8: 31.310 days Kb Half-Life at pH 7: 313.099 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.998 (BCF = 99.54) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.309E+016 hours (2.212E+015 days) Half-Life from Model Lake : 5.792E+017 hours (2.413E+016 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 2.97e-006 1.21 1000 Water 9.2 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.792 1.3e+004 0 Persistence Time: 2.83e+003 hr
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