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(4-Ethynyl-2,2,6,6-tetramethyl-3,6-dihydro-1(2H)-pyridinyl)oxidanyl
CC1(CC(=CC(N1[O])(C)C)C#C)C
InChI=1S/C11H16NO/c1-6-9-7-10(2,3)12(13)11(4,5)8-9/h1,7H,8H2,2-5H3
NHLGPBOLNINGQK-UHFFFAOYSA-N
CSID:9063754, http://www.chemspider.com/Chemical-Structure.9063754.html (accessed 12:18, May 4, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.74 (Adapted Stein & Brown method) Melting Pt (deg C): 104.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-006 (Modified Grain method) Subcooled liquid VP: 3.11E-005 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): 804.2 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5578.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.513E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -5.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2943 Biowin2 (Non-Linear Model) : 0.0482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3788 (weeks-months) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3416 Biowin6 (MITI Non-Linear Model): 0.1811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3442 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): 0.00415 Pa (3.11E-005 mm Hg) Log Koa (Koawin est ): 8.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000723 Octanol/air (Koa) model: 2.88E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0255 Mackay model : 0.0547 Octanol/air (Koa) model: 0.0023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7379 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2856 Log Koc: 3.456 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 = 0.958 (BCF = 9.082) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 2.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.666E+004 hours (1111 days) Half-Life from Model Lake : 2.91E+005 hours (1.212E+004 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.0579 1.3 1000 Water 26.5 900 1000 Soil 73.4 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 939 hr
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