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1-{4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl}-3-(3-fluorophenyl)urea
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)NC4=CC(=CC=C4)F
InChI=1S/C24H20FN3O4/c1-30-22-13-19-20(14-23(22)31-2)26-11-10-21(19)32-18-8-6-16(7-9-18)27-24(29)28-17-5-3-4-15(25)12-17/h3-14H,1-2H3,(H2,27,28,29)
NHMWKPIXGXPWGN-UHFFFAOYSA-N
CSID:9525920, http://www.chemspider.com/Chemical-Structure.9525920.html (accessed 08:03, Apr 23, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.66 (Adapted Stein & Brown method) Melting Pt (deg C): 257.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method) Subcooled liquid VP: 9.57E-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): 0.09789 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.625E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1269 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6600 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1252 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0658 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): 1.28E-008 Pa (9.57E-011 mm Hg) Log Koa (Koawin est ): 21.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 235 Octanol/air (Koa) model: 4.95E+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 = 273.5430 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.153 Min 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 : 8.06E+005 Log Koc: 5.906 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 = 3.165 (BCF = 1462) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.598E+014 hours (3.999E+013 days) Half-Life from Model Lake : 1.047E+016 hours (4.363E+014 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 2.96e-008 0.938 1000 Water 2.87 4.32e+003 1000 Soil 82.6 8.64e+003 1000 Sediment 14.6 3.89e+004 0 Persistence Time: 9.52e+003 hr
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