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2-(1-{[4-(Trifluoromethyl)phenyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CC(=C1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)C(F)(F)F
InChI=1S/C18H12F3NO2/c1-10(22-12-8-6-11(7-9-12)18(19,20)21)15-16(23)13-4-2-3-5-14(13)17(15)24/h2-9,22H,1H3
WTIWCLRPDCVEEO-UHFFFAOYSA-N
CSID:4195018, http://www.chemspider.com/Chemical-Structure.4195018.html (accessed 04:07, Jul 8, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.96 (Adapted Stein & Brown method) Melting Pt (deg C): 168.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-008 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 2.971 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.109E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -9.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1507 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7742 (months ) Biowin4 (Primary Survey Model) : 2.9425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0774 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0685 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): 0.000305 Pa (2.29E-006 mm Hg) Log Koa (Koawin est ): 13.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00983 Octanol/air (Koa) model: 19.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.262 Mackay model : 0.44 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5445 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.316 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1691 Log Koc: 3.228 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 = 1.554 (BCF = 35.8) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 3.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.351E+008 hours (1.396E+007 days) Half-Life from Model Lake : 3.656E+009 hours (1.523E+008 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 2.15e-005 9.11 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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