1',6'-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione
Cc1ccc2c(c1)CC3(CN2C)C(=O)NC(=O)N(C3=O)c4cccc(c4)C(F)(F)F
InChI=1S/C21H18F3N3O3/c1-12-6-7-16-13(8-12)10-20(11-26(16)2)17(28)25-19(30)27(18(20)29)15-5-3-4-14(9-15)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,28,30)
CFAXCZDWLWVYAF-UHFFFAOYSA-N
CSID:3054192, http://www.chemspider.com/Chemical-Structure.3054192.html (accessed 02:39, Apr 19, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.81 (Adapted Stein & Brown method) Melting Pt (deg C): 290.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-012 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): 2.844 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.993E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -12.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2514 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1472 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3926 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4312 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9342 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 16.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 3.66E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.9196 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.243E+004 Log Koc: 4.511 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 = 1.936 (BCF = 86.38) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.775E+011 hours (1.156E+010 days) Half-Life from Model Lake : 3.028E+012 hours (1.261E+011 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.00563 1.07 1000 Water 6.27 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.546 3.89e+004 0 Persistence Time: 5.42e+003 hr
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