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Ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(3-ethoxy-4-propoxyphenyl)-4H-pyran-3-carboxylate
CCCOc1ccc(cc1OCC)C2C(=C(OC(=C2C(=O)OCC)CC(=O)OCC)N)C#N
InChI=1S/C24H30N2O7/c1-5-11-32-17-10-9-15(12-18(17)29-6-2)21-16(14-25)23(26)33-19(13-20(27)30-7-3)22(21)24(28)31-8-4/h9-10,12,21H,5-8,11,13,26H2,1-4H3
JBBAMCDEKXZQAU-UHFFFAOYSA-N
CSID:2934449, http://www.chemspider.com/Chemical-Structure.2934449.html (accessed 06:26, Jun 6, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.33 (Adapted Stein & Brown method) Melting Pt (deg C): 236.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 20.47 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 241.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.069E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -13.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3096 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2086 (months ) Biowin4 (Primary Survey Model) : 3.6982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8454 Biowin6 (MITI Non-Linear Model): 0.4866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9259 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 16.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 3.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.3610 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1167 Log Koc: 3.067 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.987E-001 L/mol-sec Kb Half-Life at pH 8: 40.382 days Kb Half-Life at pH 7: 1.106 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.600 (BCF = 39.84) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.94E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.462E+011 hours (2.693E+010 days) Half-Life from Model Lake : 7.05E+012 hours (2.937E+011 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 1.03e-005 1.25 1000 Water 10.8 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.263 1.3e+004 0 Persistence Time: 2.68e+003 hr
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