1-[4-(4-Pyridinyloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F
InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
DDDLGNOZDKDSEG-UHFFFAOYSA-N
CSID:13085341, http://www.chemspider.com/Chemical-Structure.13085341.html (accessed 13:23, Apr 19, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.54 (Adapted Stein & Brown method) Melting Pt (deg C): 204.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-010 (Modified Grain method) Subcooled liquid VP: 7.14E-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): 0.3563 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091407 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 : 2.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -11.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0267 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5889 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0861 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5100 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): 9.52E-006 Pa (7.14E-008 mm Hg) Log Koa (Koawin est ): 16.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.315 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0470 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.378E+005 Log Koc: 5.139 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 = 2.995 (BCF = 989.3) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 2.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.099E+010 hours (1.708E+009 days) Half-Life from Model Lake : 4.471E+011 hours (1.863E+010 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 7.42e-007 5.13 1000 Water 3.21 4.32e+003 1000 Soil 86.9 8.64e+003 1000 Sediment 9.93 3.89e+004 0 Persistence Time: 9.03e+003 hr
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