1'-Benzyl-7-methoxyspiro[chromene-2,4'-piperidin]-4(3H)-one
COC1=CC2=C(C=C1)C(=O)CC3(O2)CCN(CC3)CC4=CC=CC=C4
InChI=1S/C21H23NO3/c1-24-17-7-8-18-19(23)14-21(25-20(18)13-17)9-11-22(12-10-21)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
IUVRAAHOJCKZJL-UHFFFAOYSA-N
CSID:9690357, http://www.chemspider.com/Chemical-Structure.9690357.html (accessed 10:19, Dec 3, 2023)
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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.54 (Adapted Stein & Brown method) Melting Pt (deg C): 190.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.84E-009 (Modified Grain method) Subcooled liquid VP: 4.25E-007 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): 36.02 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.663E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -10.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5965 Biowin2 (Non-Linear Model) : 0.5284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8699 (months ) Biowin4 (Primary Survey Model) : 3.0564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3084 Biowin6 (MITI Non-Linear Model): 0.1054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8411 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): 5.67E-005 Pa (4.25E-007 mm Hg) Log Koa (Koawin est ): 14.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0529 Octanol/air (Koa) model: 74.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.3773 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.054 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.546E+004 Log Koc: 4.189 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 = 1.453 (BCF = 28.36) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 6.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+009 hours (7.17E+007 days) Half-Life from Model Lake : 1.877E+010 hours (7.822E+008 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 1.07e-005 0.835 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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