Ethyl 1-methyl-4-phenyl-4-azepanecarboxylate
CCOC(=O)C1(CCCN(CC1)C)c2ccccc2
InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
WGJHHMKQBWSQIY-UHFFFAOYSA-N
CSID:6225, http://www.chemspider.com/Chemical-Structure.6225.html (accessed 01:00, Apr 19, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.29 (Adapted Stein & Brown method) Melting Pt (deg C): 112.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000201 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 134 @ 1 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 205.7 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 376.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.361E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5362 Biowin2 (Non-Linear Model) : 0.7738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3169 (weeks-months) Biowin4 (Primary Survey Model) : 3.2631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4511 Biowin6 (MITI Non-Linear Model): 0.3181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3933 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): 0.0268 Pa (0.000201 mm Hg) Log Koa (Koawin est ): 9.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.00155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00403 Mackay model : 0.00888 Octanol/air (Koa) model: 0.11 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8294 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.299 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6716 Log Koc: 3.827 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.010 (BCF = 102.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.395E+004 hours (3081 days) Half-Life from Model Lake : 8.069E+005 hours (3.362E+004 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0513 2.6 1000 Water 14.5 900 1000 Soil 84.3 1.8e+003 1000 Sediment 1.1 8.1e+003 0 Persistence Time: 1.38e+003 hr
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