N-[2-(4a-Hydroxyoctahydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N3CCC4(CCCCC4C3)O
InChI=1S/C25H32N2O6/c1-2-5-17-12-24(30)33-21-13-19(7-8-20(17)21)32-16-22(28)26-14-23(29)27-11-10-25(31)9-4-3-6-18(25)15-27/h7-8,12-13,18,31H,2-6,9-11,14-16H2,1H3,(H,26,28)
XROQVGLKUMWXNI-UHFFFAOYSA-N
CSID:2956505, http://www.chemspider.com/Chemical-Structure.2956505.html (accessed 03:39, Apr 20, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.70 (Adapted Stein & Brown method) Melting Pt (deg C): 295.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-019 (Modified Grain method) Subcooled liquid VP: 4.92E-016 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): 99.03 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.893E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -14.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5934 Biowin2 (Non-Linear Model) : 0.6975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0013 (months ) Biowin4 (Primary Survey Model) : 3.6657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3934 Biowin6 (MITI Non-Linear Model): 0.0591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7896 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): 6.56E-014 Pa (4.92E-016 mm Hg) Log Koa (Koawin est ): 15.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E+007 Octanol/air (Koa) model: 721 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 = 303.5101 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.373 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 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 : 575.2 Log Koc: 2.760 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 = 0.324 (BCF = 2.11) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.028E+012 hours (2.928E+011 days) Half-Life from Model Lake : 7.667E+013 hours (3.195E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0357 0.657 1000 Water 44.8 1.44e+003 1000 Soil 55.1 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 851 hr
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