Try beta.chemspider
5-Methyl-7-(3-methylphenyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
Cc1cccc(c1)c2nc3c(c(=O)c4ccccc4n3C)c5n2c6ccccc6n5
InChI=1S/C25H18N4O/c1-15-8-7-9-16(14-15)23-27-24-21(22(30)17-10-3-5-12-19(17)28(24)2)25-26-18-11-4-6-13-20(18)29(23)25/h3-14H,1-2H3
RKFBFIXGWZNIFR-UHFFFAOYSA-N
CSID:4055320, http://www.chemspider.com/Chemical-Structure.4055320.html (accessed 03:18, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.30 (Adapted Stein & Brown method) Melting Pt (deg C): 273.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-011 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): 0.04222 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.458E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -13.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4179 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9842 (months ) Biowin4 (Primary Survey Model) : 2.9057 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2760 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2272 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 18.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 3.42E+005 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 = 201.3144 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 2.109E+004 Log Koc: 4.324 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 = 1.895 (BCF = 78.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 5.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.286E+012 hours (9.527E+010 days) Half-Life from Model Lake : 2.494E+013 hours (1.039E+012 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.000342 1.28 1000 Water 7.8 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 7.02 1.3e+004 0 Persistence Time: 3.05e+003 hr
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