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3-[2-(2-Propyn-1-ylamino)propyl]phenyl ethyl(methyl)carbamate
CCN(C)C(=O)OC1=CC=CC(=C1)CC(C)NCC#C
InChI=1S/C16H22N2O2/c1-5-10-17-13(3)11-14-8-7-9-15(12-14)20-16(19)18(4)6-2/h1,7-9,12-13,17H,6,10-11H2,2-4H3
RLJGNKUWFSRASJ-UHFFFAOYSA-N
CSID:9165756, http://www.chemspider.com/Chemical-Structure.9165756.html (accessed 00:05, Apr 26, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.75 (Adapted Stein & Brown method) Melting Pt (deg C): 120.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-006 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 1258 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 411.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -9.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9050 Biowin2 (Non-Linear Model) : 0.8593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4957 (weeks-months) Biowin4 (Primary Survey Model) : 3.6203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0877 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1573 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): 0.0109 Pa (8.18E-005 mm Hg) Log Koa (Koawin est ): 11.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000275 Octanol/air (Koa) model: 0.217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00984 Mackay model : 0.0215 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.0831 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1617 Log Koc: 3.209 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.716E-005 L/mol-sec Kb Half-Life at pH 8: 1279.653 years Kb Half-Life at pH 7: 1.280E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.234 (BCF = 17.15) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 8.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.081E+008 hours (4.505E+006 days) Half-Life from Model Lake : 1.179E+009 hours (4.914E+007 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 7.49e-005 2.17 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.65e+003 hr
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