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1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CC(c1ccccc1)NC(=O)Nc2cc(ccc2Cl)C(F)(F)F
InChI=1S/C16H14ClF3N2O/c1-10(11-5-3-2-4-6-11)21-15(23)22-14-9-12(16(18,19)20)7-8-13(14)17/h2-10H,1H3,(H2,21,22,23)
YFSQVAAUPYOTAX-UHFFFAOYSA-N
CSID:12724090, http://www.chemspider.com/Chemical-Structure.12724090.html (accessed 00:43, Jun 16, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.81 (Adapted Stein & Brown method) Melting Pt (deg C): 165.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 0.4432 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076341 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 : 3.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -7.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0096 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7442 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1928 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1579 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 12.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6320 E-12 cm3/molecule-sec Half-Life = 0.731 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.362E+004 Log Koc: 4.527 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 = 3.077 (BCF = 1194) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 3.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.554E+006 hours (1.481E+005 days) Half-Life from Model Lake : 3.877E+007 hours (1.615E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000588 17.5 1000 Water 3.06 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 9.23e+003 hr
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