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4-[2-Amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl 4-morpholinecarboxylate
c1cc(oc1)C2CC3=C(C(C(=C(O3)N)C#N)c4ccc(cc4)OC(=O)N5CCOCC5)C(=O)C2
InChI=1S/C25H23N3O6/c26-14-18-22(15-3-5-17(6-4-15)33-25(30)28-7-10-31-11-8-28)23-19(29)12-16(20-2-1-9-32-20)13-21(23)34-24(18)27/h1-6,9,16,22H,7-8,10-13,27H2
ACXIPEUJTOZROE-UHFFFAOYSA-N
CSID:3108132, http://www.chemspider.com/Chemical-Structure.3108132.html (accessed 17:52, Jul 27, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.03 (Adapted Stein & Brown method) Melting Pt (deg C): 265.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-014 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 1.472 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.209E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -19.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4494 Biowin2 (Non-Linear Model) : 0.0740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7345 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5804 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5621 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): 4.49E-009 Pa (3.37E-011 mm Hg) Log Koa (Koawin est ): 21.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 668 Octanol/air (Koa) model: 4.76E+008 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 = 175.6401 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1225 Log Koc: 3.088 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.469E-010 L/mol-sec Kb Half-Life at pH 8: 4.915E+007 years Kb Half-Life at pH 7: 4.915E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.705 (BCF = 5.065) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 8.33E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+018 hours (6.291E+016 days) Half-Life from Model Lake : 1.647E+019 hours (6.863E+017 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 2.14e-010 1.46 1000 Water 28.4 4.32e+003 1000 Soil 71.5 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.58e+003 hr
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