N-{1'-[2-(2,1,3-Benzoxadiazol-5-yl)ethyl]-4-oxo-3,4-dihydrospiro[chromene-2,4'-piperidin]-6-yl}methanesulfonamide
CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC3(O2)CCN(CC3)CCc4ccc5c(c4)non5
InChI=1S/C22H24N4O5S/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18/h2-5,12-13,25H,6-11,14H2,1H3
UISIMLLBTGLBND-UHFFFAOYSA-N
CSID:140678, http://www.chemspider.com/Chemical-Structure.140678.html (accessed 23:05, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.20 (Adapted Stein & Brown method) Melting Pt (deg C): 265.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-014 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 304.4 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.516E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -15.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1448 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6174 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6472 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4080 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5044 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): 4.44E-009 Pa (3.33E-011 mm Hg) Log Koa (Koawin est ): 17.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 676 Octanol/air (Koa) model: 2.48E+004 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 = 308.4696 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.966 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.685000 E-17 cm3/molecule-sec Half-Life = 0.680 Days (at 7E11 mol/cm3) Half-Life = 16.323 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 : 4570 Log Koc: 3.660 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 = 0.794 (BCF = 6.217) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 2.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.929E+013 hours (2.47E+012 days) Half-Life from Model Lake : 6.468E+014 hours (2.695E+013 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 4.95e-006 0.792 1000 Water 25 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.85e+003 hr
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