Try beta.chemspider
N-[2-(4-Hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-3-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide
CC1(C2(CCCCC2)OC(=O)N1CCNC(=O)c3ccnn3C)O
InChI=1S/C16H24N4O4/c1-15(23)16(7-4-3-5-8-16)24-14(22)20(15)11-10-17-13(21)12-6-9-18-19(12)2/h6,9,23H,3-5,7-8,10-11H2,1-2H3,(H,17,21)
PEYXMXXCBSGVDN-UHFFFAOYSA-N
CSID:498381, http://www.chemspider.com/Chemical-Structure.498381.html (accessed 00:09, May 10, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.43 (Adapted Stein & Brown method) Melting Pt (deg C): 232.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-014 (Modified Grain method) Subcooled liquid VP: 9.25E-012 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): 94.51 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5092 Biowin2 (Non-Linear Model) : 0.1804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9306 (months ) Biowin4 (Primary Survey Model) : 3.4546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1445 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2983 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): 1.23E-009 Pa (9.25E-012 mm Hg) Log Koa (Koawin est ): 16.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+003 Octanol/air (Koa) model: 3.31E+003 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 = 62.2016 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.063 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 : 38.78 Log Koc: 1.589 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 = 1.012 (BCF = 10.27) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.568E+012 hours (1.486E+011 days) Half-Life from Model Lake : 3.892E+013 hours (1.622E+012 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.000287 4.13 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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