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2-(3,5-Dimethyl-1-piperidinyl)-2-oxoethyl N-(4-bromobenzoyl)glycinate
CC1CC(CN(C1)C(=O)COC(=O)CNC(=O)c2ccc(cc2)Br)C
InChI=1S/C18H23BrN2O4/c1-12-7-13(2)10-21(9-12)16(22)11-25-17(23)8-20-18(24)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)
PVGLEGXVEGMXCZ-UHFFFAOYSA-N
CSID:10919091, http://www.chemspider.com/Chemical-Structure.10919091.html (accessed 21:55, Jun 15, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.31 (Adapted Stein & Brown method) Melting Pt (deg C): 229.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-011 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 6.96 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 557.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.734E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0359 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1860 (months ) Biowin4 (Primary Survey Model) : 3.7406 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4689 Biowin6 (MITI Non-Linear Model): 0.1420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8978 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): 4.63E-007 Pa (3.47E-009 mm Hg) Log Koa (Koawin est ): 13.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48 Octanol/air (Koa) model: 4.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9648 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1696 Log Koc: 3.230 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.148E-001 L/mol-sec Kb Half-Life at pH 8: 15.584 days Kb Half-Life at pH 7: 155.841 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.620 (BCF = 41.7) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.667E+008 hours (3.611E+007 days) Half-Life from Model Lake : 9.455E+009 hours (3.94E+008 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.00264 6.27 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.275 1.3e+004 0 Persistence Time: 2.66e+003 hr
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