Try beta.chemspider
3-(4-Fluorophenyl)-10-methyl-2-(2-methylphenyl)pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione
Cc1ccccc1c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2c5ccc(cc5)F
InChI=1S/C25H18FN3O2/c1-15-7-3-4-8-18(15)23-27-24-21(22(30)19-9-5-6-10-20(19)28(24)2)25(31)29(23)17-13-11-16(26)12-14-17/h3-14H,1-2H3
CTBPDIWQOOVGOW-UHFFFAOYSA-N
CSID:1487650, http://www.chemspider.com/Chemical-Structure.1487650.html (accessed 14:36, Jul 6, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.08 (Adapted Stein & Brown method) Melting Pt (deg C): 251.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-013 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.3159 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.198E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -11.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1919 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4767 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1945 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7950 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): 2.71E-008 Pa (2.03E-010 mm Hg) Log Koa (Koawin est ): 16.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 111 Octanol/air (Koa) model: 2.46E+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 = 36.8772 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.481 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.574E+005 Log Koc: 5.197 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 = 1.990 (BCF = 97.79) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 9.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.281E+010 hours (5.338E+008 days) Half-Life from Model Lake : 1.398E+011 hours (5.823E+009 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00105 4.54 1000 Water 3.54 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.53 3.89e+004 0 Persistence Time: 8.52e+003 hr
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