6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinazolinethione
FC(F)(F)c3ccc(c1ccc2NC(=S)NCc2c1)cc3 CopyCopied
InChI=1S/C15H11F3N2S/c16-15(17,18)12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-19-14(21)20-13/h1-7H,8H2,(H2,19,20,21) CopyCopied
NMBNYEGPIDDNCK-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.60 (Adapted Stein & Brown method) Melting Pt (deg C): 189.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-009 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 36.05 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.430E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -5.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2905 Biowin2 (Non-Linear Model) : 0.0128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9506 (months ) Biowin4 (Primary Survey Model) : 3.3339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0245 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4071 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 9.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 0.00158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4949 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7996 Log Koc: 3.903 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 = 2.448 (BCF = 280.6) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.197E+004 hours (915.4 days) Half-Life from Model Lake : 2.398E+005 hours (9992 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.099 5.52 1000 Water 11.7 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 4.36 1.3e+004 0 Persistence Time: 1.95e+003 hr
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