tert-butyl N-[3-(hydroxymethyl)-2-pyridyl]carbamate
CC(C)(C)OC(=O)NC1=C(C=CC=N1)CO
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-9-8(7-14)5-4-6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
KSYLRXQTEZEGQP-UHFFFAOYSA-N
CSID:9826231, http://www.chemspider.com/Chemical-Structure.9826231.html (accessed 21:54, Dec 8, 2023)
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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.17 (Adapted Stein & Brown method) Melting Pt (deg C): 116.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 9.33E-006 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): 1274 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4389e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.687E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -12.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5406 Biowin2 (Non-Linear Model) : 0.1962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3906 (weeks-months) Biowin4 (Primary Survey Model) : 3.6751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1669 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7433 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): 0.00124 Pa (9.33E-006 mm Hg) Log Koa (Koawin est ): 14.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00241 Octanol/air (Koa) model: 99.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0801 Mackay model : 0.162 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7727 E-12 cm3/molecule-sec Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.7 Log Koc: 1.248 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.080 (BCF = 0.8326) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.247E+011 hours (1.353E+010 days) Half-Life from Model Lake : 3.543E+012 hours (1.476E+011 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.23e-008 18.6 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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