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1-(1H-Indol-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
c1ccc2c(c1)c(c[nH]2)NC(=O)Nc3ccc(cc3)C(F)(F)F
InChI=1S/C16H12F3N3O/c17-16(18,19)10-5-7-11(8-6-10)21-15(23)22-14-9-20-13-4-2-1-3-12(13)14/h1-9,20H,(H2,21,22,23)
FTAKFNFIZQPOPP-UHFFFAOYSA-N
CSID:5932245, http://www.chemspider.com/Chemical-Structure.5932245.html (accessed 08:08, May 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.69 (Adapted Stein & Brown method) Melting Pt (deg C): 196.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-009 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 3.678 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01526 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 : 1.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.827E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0751 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9806 (months ) Biowin4 (Primary Survey Model) : 3.1127 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1116 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 2.83E-005 Pa (2.12E-007 mm Hg) Log Koa (Koawin est ): 15.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.106 Octanol/air (Koa) model: 369 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.793 Mackay model : 0.895 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5743 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.455E+004 Log Koc: 4.737 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 = 2.375 (BCF = 237) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.58E+009 hours (2.742E+008 days) Half-Life from Model Lake : 7.178E+010 hours (2.991E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 4.79e-006 1.23 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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