Try beta.chemspider
3-(4-Methoxybenzyl)-10-methyl-2-(4-nitrophenyl)pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione
Cn1c2ccccc2c(=O)c3c1nc(n(c3=O)Cc4ccc(cc4)OC)c5ccc(cc5)[N+](=O)[O-]
InChI=1S/C26H20N4O5/c1-28-21-6-4-3-5-20(21)23(31)22-25(28)27-24(17-9-11-18(12-10-17)30(33)34)29(26(22)32)15-16-7-13-19(35-2)14-8-16/h3-14H,15H2,1-2H3
OFOSYWHJBKDEJB-UHFFFAOYSA-N
CSID:1448323, http://www.chemspider.com/Chemical-Structure.1448323.html (accessed 11:42, Apr 26, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.09 (Adapted Stein & Brown method) Melting Pt (deg C): 289.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.01253 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061493 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.068E-014 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) : 0.3631 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6047 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4706 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5462 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): 1.91E-010 Pa (1.43E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+004 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 = 63.8292 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 9.85E+004 Log Koc: 4.993 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 = 2.579 (BCF = 379.3) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 8.07E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.571E+010 hours (6.545E+008 days) Half-Life from Model Lake : 1.713E+011 hours (7.14E+009 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.0187 3.92 1000 Water 2.96 4.32e+003 1000 Soil 66.7 8.64e+003 1000 Sediment 30.3 3.89e+004 0 Persistence Time: 7.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight