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1-(1-Azepanyl)-2-(2,4-dichlorophenoxy)ethanone
c1cc(c(cc1Cl)Cl)OCC(=O)N2CCCCCC2
InChI=1S/C14H17Cl2NO2/c15-11-5-6-13(12(16)9-11)19-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
ZBAQSIOUHPHOPX-UHFFFAOYSA-N
CSID:667162, http://www.chemspider.com/Chemical-Structure.667162.html (accessed 08:04, Apr 27, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.02 (Adapted Stein & Brown method) Melting Pt (deg C): 145.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-007 (Modified Grain method) Subcooled liquid VP: 1.23E-005 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): 5.596 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.258E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.4076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0058 (months ) Biowin4 (Primary Survey Model) : 3.3636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3397 Biowin6 (MITI Non-Linear Model): 0.0980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3387 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): 0.00164 Pa (1.23E-005 mm Hg) Log Koa (Koawin est ): 11.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00183 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.062 Mackay model : 0.128 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1787 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6220 Log Koc: 3.794 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 = 2.301 (BCF = 200) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.208E+005 hours (3.42E+004 days) Half-Life from Model Lake : 8.954E+006 hours (3.731E+005 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00606 7.09 1000 Water 8.78 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.06 1.3e+004 0 Persistence Time: 2.84e+003 hr
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