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1-(1-Azepanyl)-2,2-diphenylethanone
c1ccc(cc1)C(c2ccccc2)C(=O)N3CCCCCC3
InChI=1S/C20H23NO/c22-20(21-15-9-1-2-10-16-21)19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,1-2,9-10,15-16H2
IPMUNPXDIIXJQE-UHFFFAOYSA-N
CSID:1026138, http://www.chemspider.com/Chemical-Structure.1026138.html (accessed 23:44, Jun 3, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.74 (Adapted Stein & Brown method) Melting Pt (deg C): 156.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-007 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 1.276 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.540E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -7.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1289 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4657 (weeks-months) Biowin4 (Primary Survey Model) : 3.5711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1567 Biowin6 (MITI Non-Linear Model): 0.1019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0512 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 12.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 0.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7794 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.179E+005 Log Koc: 5.338 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 = 2.926 (BCF = 843.3) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 4.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+006 hours (8.688E+004 days) Half-Life from Model Lake : 2.275E+007 hours (9.477E+005 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00429 6.3 1000 Water 9.45 900 1000 Soil 79.1 1.8e+003 1000 Sediment 11.4 8.1e+003 0 Persistence Time: 2.04e+003 hr
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