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2-Methyl 7-(tetrahydro-2-furanylmethyl) 5-oxo-5,6-dihydroquinoxalino[2',3':4,5]pyrrolo[1,2-a]quinazoline-2,7-dicarboxylate
COC(=O)c1ccc2c(c1)n3c(c(c4c3nc5ccccc5n4)C(=O)OCC6CCCO6)[nH]c2=O
InChI=1S/C25H20N4O6/c1-33-24(31)13-8-9-15-18(11-13)29-21(28-23(15)30)19(25(32)35-12-14-5-4-10-34-14)20-22(29)27-17-7-3-2-6-16(17)26-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,28,30)
LTHIGWNZFDBKDC-UHFFFAOYSA-N
CSID:20521916, http://www.chemspider.com/Chemical-Structure.20521916.html (accessed 04:21, May 10, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.36 (Adapted Stein & Brown method) Melting Pt (deg C): 300.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-016 (Modified Grain method) Subcooled liquid VP: 3.42E-013 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): 1.403 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.272E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -24.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3726 (weeks-months) Biowin4 (Primary Survey Model) : 3.8197 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3011 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6875 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): 4.56E-011 Pa (3.42E-013 mm Hg) Log Koa (Koawin est ): 26.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E+004 Octanol/air (Koa) model: 6.5E+013 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 = 41.8930 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.064 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 : 4364 Log Koc: 3.640 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.519E-001 L/mol-sec Kb Half-Life at pH 8: 17.752 days Kb Half-Life at pH 7: 177.517 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.899 (BCF = 7.933) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.11E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+023 hours (4.777E+021 days) Half-Life from Model Lake : 1.251E+024 hours (5.211E+022 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 6.11e-013 6.13 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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