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Ethyl 2-amino-4-[3-chloro-5-methoxy-4-(2-propyn-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CCOC(=O)C1=C(OC2=C(C1c3cc(c(c(c3)Cl)OCC#C)OC)C(=O)CCC2)N
InChI=1S/C22H22ClNO6/c1-4-9-29-20-13(23)10-12(11-16(20)27-3)17-18-14(25)7-6-8-15(18)30-21(24)19(17)22(26)28-5-2/h1,10-11,17H,5-9,24H2,2-3H3
XZXRZBSOFNGWQE-UHFFFAOYSA-N
CSID:4263527, http://www.chemspider.com/Chemical-Structure.4263527.html (accessed 15:49, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.06 (Adapted Stein & Brown method) Melting Pt (deg C): 228.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 63.92 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.169E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -12.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6655 Biowin2 (Non-Linear Model) : 0.7758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9806 (months ) Biowin4 (Primary Survey Model) : 3.3853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4857 Biowin6 (MITI Non-Linear Model): 0.0746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2496 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 15.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.7637 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.534250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.223 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1149 Log Koc: 3.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.545 (BCF = 35.06) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 4.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.583E+011 hours (1.076E+010 days) Half-Life from Model Lake : 2.818E+012 hours (1.174E+011 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 8.73e-006 0.925 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.64e+003 hr
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