Try beta.chemspider
1-(3,4-Dichlorophenyl)-3-(8-quinolinyl)urea
c1cc2cccnc2c(c1)NC(=O)Nc3ccc(c(c3)Cl)Cl
InChI=1S/C16H11Cl2N3O/c17-12-7-6-11(9-13(12)18)20-16(22)21-14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H2,20,21,22)
BMUQHDNNGLRCRD-UHFFFAOYSA-N
CSID:658874, http://www.chemspider.com/Chemical-Structure.658874.html (accessed 20:53, May 14, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.21 (Adapted Stein & Brown method) Melting Pt (deg C): 208.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-010 (Modified Grain method) Subcooled liquid VP: 4.32E-008 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): 0.2834 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40726 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 : 7.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.434E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -12.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2246 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0519 (months ) Biowin4 (Primary Survey Model) : 3.0378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1898 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8273 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): 5.76E-006 Pa (4.32E-008 mm Hg) Log Koa (Koawin est ): 17.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.521 Octanol/air (Koa) model: 1.25E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7615 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.775E+004 Log Koc: 4.577 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 = 3.309 (BCF = 2039) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 7.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+011 hours (5.708E+009 days) Half-Life from Model Lake : 1.494E+012 hours (6.227E+010 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 8.22e-007 1.23 1000 Water 5.29 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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