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Benzyl (2-oxo-3-azepanyl)carbamate
c1ccc(cc1)COC(=O)NC2CCCCNC2=O
InChI=1S/C14H18N2O3/c17-13-12(8-4-5-9-15-13)16-14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)(H,16,18)
ZFWYCTUOFGJWRJ-UHFFFAOYSA-N
CSID:16063616, http://www.chemspider.com/Chemical-Structure.16063616.html (accessed 00:58, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.61 (Adapted Stein & Brown method) Melting Pt (deg C): 180.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 9.96E-007 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): 1232 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.696E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -8.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0404 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5406 (weeks-months) Biowin4 (Primary Survey Model) : 3.8732 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0917 Biowin6 (MITI Non-Linear Model): 0.0795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4387 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): 0.000133 Pa (9.96E-007 mm Hg) Log Koa (Koawin est ): 9.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 0.00207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.644 Octanol/air (Koa) model: 0.142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9673 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2880 Log Koc: 3.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.395 (BCF = 2.484) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 7.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243E+007 hours (5.178E+005 days) Half-Life from Model Lake : 1.356E+008 hours (5.649E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00186 5.97 1000 Water 34.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.16e+003 hr
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