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2-Methyl-2-propanyl 5-amino-6-cyano-2-(methoxymethyl)-2',3',5',6'-tetrahydro-4H-spiro[1,3-oxazolo[5,4-b]pyridine-7,4'-pyran]-4-carboxylate
CC(C)(C)OC(=O)N1c2c(nc(o2)COC)C3(CCOCC3)C(=C1N)C#N
InChI=1S/C18H24N4O5/c1-17(2,3)27-16(23)22-14(20)11(9-19)18(5-7-25-8-6-18)13-15(22)26-12(21-13)10-24-4/h5-8,10,20H2,1-4H3
MCJQKNJDAFERSV-UHFFFAOYSA-N
CSID:3599612, http://www.chemspider.com/Chemical-Structure.3599612.html (accessed 09:11, Jul 27, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.00 (Adapted Stein & Brown method) Melting Pt (deg C): 204.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.93E-010 (Modified Grain method) Subcooled liquid VP: 7.8E-008 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): 1761 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8379e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -15.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0461 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8211 (months ) Biowin4 (Primary Survey Model) : 3.1500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1832 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9753 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): 1.04E-005 Pa (7.8E-008 mm Hg) Log Koa (Koawin est ): 17.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.288 Octanol/air (Koa) model: 3.07E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5222 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.959 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.5 Log Koc: 2.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.633E-028 L/mol-sec Kb Half-Life at pH 8: 2.877E+025 years Kb Half-Life at pH 7: 2.877E+026 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.318 (BCF = 2.078) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 4.09E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.777E+014 hours (1.157E+013 days) Half-Life from Model Lake : 3.03E+015 hours (1.262E+014 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 6.51e-010 3.91 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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