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3-(2-Chlorophenyl)-1-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea
COc1cc2cc(c(=O)[nH]c2cc1OC)CN(C3CCCCC3)C(=O)Nc4ccccc4Cl
InChI=1S/C25H28ClN3O4/c1-32-22-13-16-12-17(24(30)27-21(16)14-23(22)33-2)15-29(18-8-4-3-5-9-18)25(31)28-20-11-7-6-10-19(20)26/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3,(H,27,30)(H,28,31)
FNIQRGYOCLQKNM-UHFFFAOYSA-N
CSID:1188469, http://www.chemspider.com/Chemical-Structure.1188469.html (accessed 08:35, Jul 7, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.73 (Adapted Stein & Brown method) Melting Pt (deg C): 294.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-016 (Modified Grain method) Subcooled liquid VP: 7.43E-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): 0.06255 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.306E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -17.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8154 Biowin2 (Non-Linear Model) : 0.8187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7835 (months ) Biowin4 (Primary Survey Model) : 3.3640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0540 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1179 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): 9.91E-011 Pa (7.43E-013 mm Hg) Log Koa (Koawin est ): 22.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+004 Octanol/air (Koa) model: 8.91E+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 = 256.0024 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs 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 : 2.428E+004 Log Koc: 4.385 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 = 3.132 (BCF = 1356) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 6.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+016 hours (8.212E+014 days) Half-Life from Model Lake : 2.15E+017 hours (8.959E+015 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 6.62e-007 0.67 1000 Water 6.23 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 18.2 1.3e+004 0 Persistence Time: 3.48e+003 hr
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