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2-(Cycloheptylamino)-2-oxoethyl 5-bromo-2-hydroxybenzoate
c1cc(c(cc1Br)C(=O)OCC(=O)NC2CCCCCC2)O
InChI=1S/C16H20BrNO4/c17-11-7-8-14(19)13(9-11)16(21)22-10-15(20)18-12-5-3-1-2-4-6-12/h7-9,12,19H,1-6,10H2,(H,18,20)
GLUNWAZDMNCRKE-UHFFFAOYSA-N
CSID:3842456, http://www.chemspider.com/Chemical-Structure.3842456.html (accessed 14:11, Jul 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.71 (Adapted Stein & Brown method) Melting Pt (deg C): 211.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-011 (Modified Grain method) Subcooled liquid VP: 4.39E-009 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): 0.6116 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.688E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9611 Biowin2 (Non-Linear Model) : 0.9771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3874 (weeks-months) Biowin4 (Primary Survey Model) : 3.6341 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5169 Biowin6 (MITI Non-Linear Model): 0.3185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4201 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): 5.85E-007 Pa (4.39E-009 mm Hg) Log Koa (Koawin est ): 14.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13 Octanol/air (Koa) model: 99.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3606 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1975 Log Koc: 3.295 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.324 (BCF = 2107) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+008 hours (4.557E+006 days) Half-Life from Model Lake : 1.193E+009 hours (4.972E+007 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.0146 8.46 1000 Water 7.11 900 1000 Soil 66.4 1.8e+003 1000 Sediment 26.5 8.1e+003 0 Persistence Time: 2.37e+003 hr
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