1,3,8,8-Tetramethyl-5-[4-(trifluoromethyl)phenyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CC1(CC2=C(C(c3c(n(c(=O)n(c3=O)C)C)N2)c4ccc(cc4)C(F)(F)F)C(=O)C1)C
InChI=1S/C22H22F3N3O3/c1-21(2)9-13-16(14(29)10-21)15(11-5-7-12(8-6-11)22(23,24)25)17-18(26-13)27(3)20(31)28(4)19(17)30/h5-8,15,26H,9-10H2,1-4H3
XKMMENKHTMZVRY-UHFFFAOYSA-N
CSID:11961528, http://www.chemspider.com/Chemical-Structure.11961528.html (accessed 05:20, Mar 29, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.63 (Adapted Stein & Brown method) Melting Pt (deg C): 248.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-012 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 4.105 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.445E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1017 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4189 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7038 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2756 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9114 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): 3.76E-008 Pa (2.82E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.3560 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 4.294E+004 Log Koc: 4.633 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 = 1.702 (BCF = 50.37) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.44E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.436E+009 hours (3.515E+008 days) Half-Life from Model Lake : 9.203E+010 hours (3.835E+009 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00142 1.83 1000 Water 6.34 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.244 3.89e+004 0 Persistence Time: 6.49e+003 hr
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