Try beta.chemspider
2-(Isobutylamino)-2-oxoethyl 5-bromo-2-furoate
CC(C)CNC(=O)COC(=O)c1ccc(o1)Br
InChI=1S/C11H14BrNO4/c1-7(2)5-13-10(14)6-16-11(15)8-3-4-9(12)17-8/h3-4,7H,5-6H2,1-2H3,(H,13,14)
IANOAOGVFWAJSD-UHFFFAOYSA-N
CSID:1770965, http://www.chemspider.com/Chemical-Structure.1770965.html (accessed 07:35, May 29, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.69 (Adapted Stein & Brown method) Melting Pt (deg C): 154.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-007 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 150.1 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -8.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8767 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4771 (weeks-months) Biowin4 (Primary Survey Model) : 3.6898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5099 Biowin6 (MITI Non-Linear Model): 0.4056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0238 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 10.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 0.0128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2934 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 422.2 Log Koc: 2.625 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.003 (BCF = 10.06) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 7.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.34E+007 hours (5.583E+005 days) Half-Life from Model Lake : 1.462E+008 hours (6.091E+006 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.000738 11.5 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0996 8.1e+003 0 Persistence Time: 1.52e+003 hr
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