Isopropyl 2-bromo-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CC(C)OC(=O)C(CCN1C(=O)c2ccccc2C1=O)Br
InChI=1S/C15H16BrNO4/c1-9(2)21-15(20)12(16)7-8-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6,9,12H,7-8H2,1-2H3
LLBGGTDJNGEUJJ-UHFFFAOYSA-N
CSID:517146, http://www.chemspider.com/Chemical-Structure.517146.html (accessed 18:45, Apr 18, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.28 (Adapted Stein & Brown method) Melting Pt (deg C): 208.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-010 (Modified Grain method) Subcooled liquid VP: 4.56E-008 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): 10.59 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -9.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.0843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5856 (weeks-months) Biowin4 (Primary Survey Model) : 3.6010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1301 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5464 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): 6.08E-006 Pa (4.56E-008 mm Hg) Log Koa (Koawin est ): 12.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.493 Octanol/air (Koa) model: 0.509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4695 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.2 Log Koc: 2.062 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.065E+000 L/mol-sec Kb Half-Life at pH 8: 3.884 days Kb Half-Life at pH 7: 38.840 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.772 (BCF = 59.17) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.769E+007 hours (2.404E+006 days) Half-Life from Model Lake : 6.294E+008 hours (2.622E+007 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00393 10.9 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.449 8.1e+003 0 Persistence Time: 1.8e+003 hr
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