Try beta.chemspider
12-Phenyl-8,12-dihydrobenzo[f]pyrimido[4,5-b]quinoline-9,11(7H,10H)-dione
c1ccc(cc1)C2c3c4ccccc4ccc3Nc5c2c(=O)[nH]c(=O)[nH]5
InChI=1S/C21H15N3O2/c25-20-18-16(13-7-2-1-3-8-13)17-14-9-5-4-6-12(14)10-11-15(17)22-19(18)23-21(26)24-20/h1-11,16H,(H3,22,23,24,25,26)
DOVFXZWYXSKZIF-UHFFFAOYSA-N
CSID:2245711, http://www.chemspider.com/Chemical-Structure.2245711.html (accessed 04:34, May 2, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.23 (Adapted Stein & Brown method) Melting Pt (deg C): 281.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-015 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 9.33 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.985E-016 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) : 0.5340 Biowin2 (Non-Linear Model) : 0.2027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2570 (weeks-months) Biowin4 (Primary Survey Model) : 3.1832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3805 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3546 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): 5.65E-010 Pa (4.24E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E+003 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 = 222.4259 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.151E+005 Log Koc: 5.333 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 = 1.891 (BCF = 77.88) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.98E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.624E+012 hours (1.51E+011 days) Half-Life from Model Lake : 3.954E+013 hours (1.647E+012 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.000924 1.1 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.637 8.1e+003 0 Persistence Time: 1.8e+003 hr
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