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2-[(4-Nitrobenzyl)sulfanyl]-5-(3-pyridinyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
c1cc(cnc1)C2c3c([nH]c(nc3=O)SCc4ccc(cc4)[N+](=O)[O-])NC5=C2C(=O)CCC5
InChI=1S/C23H19N5O4S/c29-17-5-1-4-16-19(17)18(14-3-2-10-24-11-14)20-21(25-16)26-23(27-22(20)30)33-12-13-6-8-15(9-7-13)28(31)32/h2-3,6-11,18H,1,4-5,12H2,(H2,25,26,27,30)
LAVDUQUOIFDJAJ-UHFFFAOYSA-N
CSID:3351218, http://www.chemspider.com/Chemical-Structure.3351218.html (accessed 05:19, Jun 13, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.08 (Adapted Stein & Brown method) Melting Pt (deg C): 331.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-018 (Modified Grain method) Subcooled liquid VP: 5.47E-015 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): 273.1 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1928.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.069E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -21.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2836 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7227 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0073 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6714 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1637 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): 7.29E-013 Pa (5.47E-015 mm Hg) Log Koa (Koawin est ): 22.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E+006 Octanol/air (Koa) model: 2.36E+010 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 = 243.8994 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 3.816E+006 Log Koc: 6.582 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 = 0.719 (BCF = 5.239) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.76E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.146E+019 hours (2.978E+018 days) Half-Life from Model Lake : 7.796E+020 hours (3.248E+019 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 4.17e-008 0.583 1000 Water 27.9 4.32e+003 1000 Soil 72 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.62e+003 hr
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