- 1 of 1 defined stereocentres
(2S)-2-(2-Methylbenzyl)azepane
c1(ccccc1C)C[C@H]2NCCCCC2
InChI=1S/C14H21N/c1-12-7-4-5-8-13(12)11-14-9-3-2-6-10-15-14/h4-5,7-8,14-15H,2-3,6,9-11H2,1H3/t14-/m0/s1
JLYLRNHRKUXOMK-AWEZNQCLSA-N
CSID:5408506, http://www.chemspider.com/Chemical-Structure.5408506.html (accessed 19:10, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.98 (Adapted Stein & Brown method) Melting Pt (deg C): 86.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000249 (Modified Grain method) Subcooled liquid VP: 0.000977 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): 127.5 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.225E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -3.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9139 Biowin2 (Non-Linear Model) : 0.9157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6246 (weeks-months) Biowin4 (Primary Survey Model) : 3.4606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2702 Biowin6 (MITI Non-Linear Model): 0.1287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4225 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): 0.13 Pa (0.000977 mm Hg) Log Koa (Koawin est ): 8.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-005 Octanol/air (Koa) model: 3.01E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000831 Mackay model : 0.00184 Octanol/air (Koa) model: 0.0024 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1183 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.944E+004 Log Koc: 4.289 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 = 2.480 (BCF = 301.8) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 2.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 311.8 hours (12.99 days) Half-Life from Model Lake : 3521 hours (146.7 days) Removal In Wastewater Treatment: Total removal: 36.41 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.94 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0958 2.25 1000 Water 16.6 900 1000 Soil 78 1.8e+003 1000 Sediment 5.3 8.1e+003 0 Persistence Time: 1.11e+003 hr
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