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- Double-bond stereo
(4E)-2-(2-Methylphenyl)-4-[4-(trifluoromethyl)benzylidene]-1,3-oxazol-5(4H)-one
Cc1ccccc1C2=N/C(=C/c3ccc(cc3)C(F)(F)F)/C(=O)O2
InChI=1S/C18H12F3NO2/c1-11-4-2-3-5-14(11)16-22-15(17(23)24-16)10-12-6-8-13(9-7-12)18(19,20)21/h2-10H,1H3/b15-10+
DUBOBXZVOSUROP-XNTDXEJSSA-N
CSID:4453082, http://www.chemspider.com/Chemical-Structure.4453082.html (accessed 04:35, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.56 (Adapted Stein & Brown method) Melting Pt (deg C): 161.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.17E-008 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.4329 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.213E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -3.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2983 Biowin2 (Non-Linear Model) : 0.0625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0194 (months ) Biowin4 (Primary Survey Model) : 3.2558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2358 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2008 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): 0.000209 Pa (1.57E-006 mm Hg) Log Koa (Koawin est ): 8.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0143 Octanol/air (Koa) model: 0.000206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.341 Mackay model : 0.534 Octanol/air (Koa) model: 0.0162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8601 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.163 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.215E+005 Log Koc: 5.345 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 = 3.148 (BCF = 1407) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 2.92E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 366.8 hours (15.28 days) Half-Life from Model Lake : 4154 hours (173.1 days) Removal In Wastewater Treatment: Total removal: 77.71 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.01 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 5.77 1000 Water 8.53 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 26 1.3e+004 0 Persistence Time: 2.28e+003 hr
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