1-(4-Chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Cl
InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
ZFSXZJXLKAJIGS-UHFFFAOYSA-N
CSID:9337, http://www.chemspider.com/Chemical-Structure.9337.html (accessed 09:43, Mar 29, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.29 (Adapted Stein & Brown method) Melting Pt (deg C): 173.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-008 (Modified Grain method) MP (exp database): 214.5 deg C Subcooled liquid VP: 2.81E-006 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): 0.2183 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002466 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 : 5.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.682E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -7.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3039 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5015 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7389 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2046 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6365 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): 0.000375 Pa (2.81E-006 mm Hg) Log Koa (Koawin est ): 12.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00801 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3397 E-12 cm3/molecule-sec Half-Life = 0.746 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.377E+004 Log Koc: 4.376 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 = 3.320 (BCF = 2088) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 5.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.064E+006 hours (8.601E+004 days) Half-Life from Model Lake : 2.252E+007 hours (9.382E+005 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.00149 17.9 1000 Water 2.52 4.32e+003 1000 Soil 77.8 8.64e+003 1000 Sediment 19.7 3.89e+004 0 Persistence Time: 1e+004 hr
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