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6-(4-Oxo-3(4H)-quinazolinyl)-N-[3-(trifluoromethyl)phenyl]hexanamide
c1ccc2c(c1)c(=O)n(cn2)CCCCCC(=O)Nc3cccc(c3)C(F)(F)F
InChI=1S/C21H20F3N3O2/c22-21(23,24)15-7-6-8-16(13-15)26-19(28)11-2-1-5-12-27-14-25-18-10-4-3-9-17(18)20(27)29/h3-4,6-10,13-14H,1-2,5,11-12H2,(H,26,28)
DRWQDCRFPGDCOZ-UHFFFAOYSA-N
CSID:4085249, http://www.chemspider.com/Chemical-Structure.4085249.html (accessed 13:42, Aug 1, 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): 561.62 (Adapted Stein & Brown method) Melting Pt (deg C): 241.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-012 (Modified Grain method) Subcooled liquid VP: 7.31E-010 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): 1.076 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.643E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -9.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4554 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6863 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8937 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): 9.75E-008 Pa (7.31E-010 mm Hg) Log Koa (Koawin est ): 13.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.8 Octanol/air (Koa) model: 21.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8302 E-12 cm3/molecule-sec Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.386 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.851E+004 Log Koc: 4.947 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 = 2.395 (BCF = 248.6) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.083E+008 hours (1.701E+007 days) Half-Life from Model Lake : 4.454E+009 hours (1.856E+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 0.00814 10.8 1000 Water 4.23 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.92 3.89e+004 0 Persistence Time: 7.62e+003 hr
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