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Ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate
CCOC(=O)C1=C(Oc2cc(oc(=O)c2C13c4cccc5c4N(C3=O)C(C=C5C)(C)C)C)N
InChI=1S/C25H24N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-11H,6,26H2,1-5H3
MLFRVJMBCLJAQS-UHFFFAOYSA-N
CSID:2230807, http://www.chemspider.com/Chemical-Structure.2230807.html (accessed 10:14, May 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.35 (Adapted Stein & Brown method) Melting Pt (deg C): 268.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-014 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 65.71 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4091.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.068E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5312 Biowin2 (Non-Linear Model) : 0.8487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0258 (months ) Biowin4 (Primary Survey Model) : 3.5907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4444 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8760 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): 2.88E-009 Pa (2.16E-011 mm Hg) Log Koa (Koawin est ): 14.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 119 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 = 394.4087 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.526 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.515000 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.389 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 : 4063 Log Koc: 3.609 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 = 0.531 (BCF = 3.396) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.199E+011 hours (2.583E+010 days) Half-Life from Model Lake : 6.763E+012 hours (2.818E+011 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00128 0.511 1000 Water 32.7 1.44e+003 1000 Soil 67.2 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.51e+003 hr
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