Try beta.chemspider
1-(2,4,5-Trichlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
c1cc(cc(c1)NC(=O)Nc2cc(c(cc2Cl)Cl)Cl)C(F)(F)F
InChI=1S/C14H8Cl3F3N2O/c15-9-5-11(17)12(6-10(9)16)22-13(23)21-8-3-1-2-7(4-8)14(18,19)20/h1-6H,(H2,21,22,23)
FZEOTHWLZYTDBY-UHFFFAOYSA-N
CSID:3298364, http://www.chemspider.com/Chemical-Structure.3298364.html (accessed 06:32, Jun 17, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.98 (Adapted Stein & Brown method) Melting Pt (deg C): 183.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 9.75E-007 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): 0.03792 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00055076 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 : 3.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.875E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -7.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5027 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5239 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3091 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9433 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): 0.00013 Pa (9.75E-007 mm Hg) Log Koa (Koawin est ): 13.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.455 Mackay model : 0.649 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0135 E-12 cm3/molecule-sec Half-Life = 1.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.929E+004 Log Koc: 4.594 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 = 3.816 (BCF = 6545) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 3.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.918E+006 hours (1.216E+005 days) Half-Life from Model Lake : 3.183E+007 hours (1.326E+006 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.000898 28.5 1000 Water 1.38 4.32e+003 1000 Soil 62.9 8.64e+003 1000 Sediment 35.7 3.89e+004 0 Persistence Time: 1.25e+004 hr
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