Try beta.chemspider
4-Hydroxy-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CC1(C2(CCCCC2)OC(=O)N1CCc3c[nH]c4c3cc(cc4)OC)O
InChI=1S/C20H26N2O4/c1-19(24)20(9-4-3-5-10-20)26-18(23)22(19)11-8-14-13-21-17-7-6-15(25-2)12-16(14)17/h6-7,12-13,21,24H,3-5,8-11H2,1-2H3
MRNVBZUDHZHTLZ-UHFFFAOYSA-N
CSID:4095054, http://www.chemspider.com/Chemical-Structure.4095054.html (accessed 04:14, May 22, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.29 (Adapted Stein & Brown method) Melting Pt (deg C): 228.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.8785 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.281E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4752 Biowin2 (Non-Linear Model) : 0.1554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8031 (months ) Biowin4 (Primary Survey Model) : 3.2259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0588 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8911 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): 2.36E-009 Pa (1.77E-011 mm Hg) Log Koa (Koawin est ): 18.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+003 Octanol/air (Koa) model: 1.1E+006 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 = 221.0166 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6550 Log Koc: 3.816 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 = 2.724 (BCF = 529.3) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.198E+012 hours (2.999E+011 days) Half-Life from Model Lake : 7.852E+013 hours (3.272E+012 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 5.15e-005 1.16 1000 Water 7.79 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.85 1.3e+004 0 Persistence Time: 3.07e+003 hr
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