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2-[(2-Bromophenyl)amino]-2-oxoethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-beta-alaninate
Brc1ccccc1NC(=O)COC(=O)CCNC(=O)OC(C)(C)C
InChI=1S/C16H21BrN2O5/c1-16(2,3)24-15(22)18-9-8-14(21)23-10-13(20)19-12-7-5-4-6-11(12)17/h4-7H,8-10H2,1-3H3,(H,18,22)(H,19,20)
NJWASDRAIQRAFR-UHFFFAOYSA-N
CSID:7028023, http://www.chemspider.com/Chemical-Structure.7028023.html (accessed 16:32, May 21, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.15 (Adapted Stein & Brown method) Melting Pt (deg C): 194.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 24.64 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 236.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.071E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -11.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7261 Biowin2 (Non-Linear Model) : 0.8442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0036 (months ) Biowin4 (Primary Survey Model) : 3.5899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3620 Biowin6 (MITI Non-Linear Model): 0.1710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4366 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 13.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 6.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8537 E-12 cm3/molecule-sec Half-Life = 0.635 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.7 Log Koc: 2.517 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.431E-001 L/mol-sec Kb Half-Life at pH 8: 56.057 days Kb Half-Life at pH 7: 1.535 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.181 (BCF = 15.19) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.866E+009 hours (2.028E+008 days) Half-Life from Model Lake : 5.309E+010 hours (2.212E+009 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.55e-005 15.2 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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