Try beta.chemspider
2-(2,4-Dimethoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinolinecarboxamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3cc(nc4c3cccc4)c5ccc(cc5OC)OC
InChI=1S/C29H26N4O4/c1-18-27(29(35)33(32(18)2)19-10-6-5-7-11-19)31-28(34)23-17-25(30-24-13-9-8-12-21(23)24)22-15-14-20(36-3)16-26(22)37-4/h5-17H,1-4H3,(H,31,34)
JWONMIHHVMIHDV-UHFFFAOYSA-N
CSID:1027644, http://www.chemspider.com/Chemical-Structure.1027644.html (accessed 04:30, May 10, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.48 (Adapted Stein & Brown method) Melting Pt (deg C): 329.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-018 (Modified Grain method) Subcooled liquid VP: 7.29E-015 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): 0.4036 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.192E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -17.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1142 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9578 (months ) Biowin4 (Primary Survey Model) : 3.4988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1336 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7165 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): 9.72E-013 Pa (7.29E-015 mm Hg) Log Koa (Koawin est ): 21.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+006 Octanol/air (Koa) model: 4.27E+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 = 212.2730 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 5.08E+005 Log Koc: 5.706 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 = 2.261 (BCF = 182.3) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 9.97E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.306E+016 hours (5.441E+014 days) Half-Life from Model Lake : 1.425E+017 hours (5.936E+015 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000157 1.15 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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