1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-ethyl-1-butanone
CCC(CC)C(=O)N1c2ccccc2CCc3c1cccc3
InChI=1S/C20H23NO/c1-3-15(4-2)20(22)21-18-11-7-5-9-16(18)13-14-17-10-6-8-12-19(17)21/h5-12,15H,3-4,13-14H2,1-2H3
VSXDGDIGRPTMBL-UHFFFAOYSA-N
CSID:1129676, http://www.chemspider.com/Chemical-Structure.1129676.html (accessed 22:00, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.47 (Adapted Stein & Brown method) Melting Pt (deg C): 158.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.09185 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.969E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -5.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9273 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3469 (weeks-months) Biowin4 (Primary Survey Model) : 3.4928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0308 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0118 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): 0.00044 Pa (3.3E-006 mm Hg) Log Koa (Koawin est ): 10.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00682 Octanol/air (Koa) model: 0.00637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.198 Mackay model : 0.353 Octanol/air (Koa) model: 0.338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3732 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.691E+004 Log Koc: 4.755 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 = 2.956 (BCF = 902.8) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.892E+004 hours (788.5 days) Half-Life from Model Lake : 2.066E+005 hours (8608 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.133 6.06 1000 Water 12.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 15.9 8.1e+003 0 Persistence Time: 1.49e+003 hr
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