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1-[3-(Dimethylamino)propyl]-3-(4-fluorophenyl)-1-[(7-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea
CN(C)CCCN(Cc1cc2ccc(cc2[nH]c1=O)OC)C(=O)Nc3ccc(cc3)F
InChI=1S/C23H27FN4O3/c1-27(2)11-4-12-28(23(30)25-19-8-6-18(24)7-9-19)15-17-13-16-5-10-20(31-3)14-21(16)26-22(17)29/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29)
FZZGYVKFNMDQRU-UHFFFAOYSA-N
CSID:2445896, http://www.chemspider.com/Chemical-Structure.2445896.html (accessed 12:56, May 11, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.22 (Adapted Stein & Brown method) Melting Pt (deg C): 271.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-014 (Modified Grain method) Subcooled liquid VP: 1.61E-011 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): 7.162 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -19.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1287 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4826 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0397 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5049 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): 2.15E-009 Pa (1.61E-011 mm Hg) Log Koa (Koawin est ): 22.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+003 Octanol/air (Koa) model: 5.66E+009 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 = 321.4108 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.960 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 5.561E+004 Log Koc: 4.745 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 = 1.523 (BCF = 33.38) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 8.24E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+018 hours (6.114E+016 days) Half-Life from Model Lake : 1.601E+019 hours (6.67E+017 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 1.91e-010 0.572 1000 Water 7.65 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 0.164 3.89e+004 0 Persistence Time: 6.14e+003 hr
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