5-Bromo-N-cyclohexyl-2-ethoxybenzamide
CCOc1ccc(cc1C(=O)NC2CCCCC2)Br
InChI=1S/C15H20BrNO2/c1-2-19-14-9-8-11(16)10-13(14)15(18)17-12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,17,18)
HGGNXJVDFXAQMV-UHFFFAOYSA-N
CSID:844884, http://www.chemspider.com/Chemical-Structure.844884.html (accessed 00:42, Apr 20, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.08 (Adapted Stein & Brown method) Melting Pt (deg C): 180.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.5242 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -7.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8240 Biowin2 (Non-Linear Model) : 0.8372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.5061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4158 Biowin6 (MITI Non-Linear Model): 0.2110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4543 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): 0.000153 Pa (1.15E-006 mm Hg) Log Koa (Koawin est ): 12.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0196 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.414 Mackay model : 0.61 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3907 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 710.5 Log Koc: 2.852 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 = 3.100 (BCF = 1260) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.818E+006 hours (1.591E+005 days) Half-Life from Model Lake : 4.165E+007 hours (1.735E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.0021 7.05 1000 Water 6.43 1.44e+003 1000 Soil 76.4 2.88e+003 1000 Sediment 17.2 1.3e+004 0 Persistence Time: 3.4e+003 hr
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