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5-Bromo-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-furamide
CN1C(=O)c2ccc(cc2C1=O)NC(=O)c3ccc(o3)Br
InChI=1S/C14H9BrN2O4/c1-17-13(19)8-3-2-7(6-9(8)14(17)20)16-12(18)10-4-5-11(15)21-10/h2-6H,1H3,(H,16,18)
WBNGEEMZIGTEOB-UHFFFAOYSA-N
CSID:728229, http://www.chemspider.com/Chemical-Structure.728229.html (accessed 08:58, May 16, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.39 (Adapted Stein & Brown method) Melting Pt (deg C): 247.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-012 (Modified Grain method) Subcooled liquid VP: 3.42E-010 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): 78.45 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.730E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -13.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6811 Biowin2 (Non-Linear Model) : 0.2818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2374 (months ) Biowin4 (Primary Survey Model) : 3.3959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0084 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2885 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): 4.56E-008 Pa (3.42E-010 mm Hg) Log Koa (Koawin est ): 15.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.8 Octanol/air (Koa) model: 505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5695 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 419.8 Log Koc: 2.623 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.015 (BCF = 10.36) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 2.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.416E+011 hours (2.257E+010 days) Half-Life from Model Lake : 5.908E+012 hours (2.462E+011 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 5.6e-005 5.89 1000 Water 18.6 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.12e+003 hr
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