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[3-(4-Hydroxy-4-methyl-2-pentynoyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
CC1(C=C(C(N1[O])(C)C)C(=O)C#CC(C)(C)O)C
InChI=1S/C14H20NO3/c1-12(2)9-10(14(5,6)15(12)18)11(16)7-8-13(3,4)17/h9,17H,1-6H3
VGDZTVPLIGDFTD-UHFFFAOYSA-N
CSID:9251036, http://www.chemspider.com/Chemical-Structure.9251036.html (accessed 10:26, May 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.67 (Adapted Stein & Brown method) Melting Pt (deg C): 169.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-009 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 1.178e+004 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.099E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -13.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0829 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9849 (months ) Biowin4 (Primary Survey Model) : 3.0026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2937 Biowin6 (MITI Non-Linear Model): 0.0721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1095 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): 6.07E-006 Pa (4.55E-008 mm Hg) Log Koa (Koawin est ): 14.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.495 Octanol/air (Koa) model: 37.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.7077 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec Half-Life = 6.438 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.63 Log Koc: 1.797 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 = 0.500 (BCF = 3.162) log Kow used: 0.35 (estimated) Volatilization from Water: Henry LC: 3.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.593E+012 hours (1.08E+011 days) Half-Life from Model Lake : 2.828E+013 hours (1.179E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.77e-008 2.35 1000 Water 47.9 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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