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1-(3-Ethoxy-2-thienyl)-3-[4-(trifluoromethoxy)phenyl]urea
CCOc1ccsc1NC(=O)Nc2ccc(cc2)OC(F)(F)F
InChI=1S/C14H13F3N2O3S/c1-2-21-11-7-8-23-12(11)19-13(20)18-9-3-5-10(6-4-9)22-14(15,16)17/h3-8H,2H2,1H3,(H2,18,19,20)
LTBMWJPFLZAZFV-UHFFFAOYSA-N
CSID:2086869, http://www.chemspider.com/Chemical-Structure.2086869.html (accessed 22:17, Aug 5, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.93 (Adapted Stein & Brown method) Melting Pt (deg C): 182.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 1.123 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3261 Biowin2 (Non-Linear Model) : 0.0439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8046 (months ) Biowin4 (Primary Survey Model) : 3.2279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2235 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5660 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 14.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 69.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.1734 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2618 Log Koc: 3.418 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 = 2.693 (BCF = 493.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.93E+008 hours (2.054E+007 days) Half-Life from Model Lake : 5.378E+009 hours (2.241E+008 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 1.92e-005 1.25 1000 Water 7.86 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 3.05e+003 hr
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