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2-Benzyl-N-(5-methyl-1,2-oxazol-3-yl)-1,3-dioxo-5-isoindolinecarboxamide
Cc1cc(no1)NC(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4
InChI=1S/C20H15N3O4/c1-12-9-17(22-27-12)21-18(24)14-7-8-15-16(10-14)20(26)23(19(15)25)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22,24)
DHRIBOLCXJGVGV-UHFFFAOYSA-N
CSID:1115899, http://www.chemspider.com/Chemical-Structure.1115899.html (accessed 02:32, Jul 8, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.88 (Adapted Stein & Brown method) Melting Pt (deg C): 280.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-015 (Modified Grain method) Subcooled liquid VP: 4.89E-012 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): 26.53 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -15.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9684 Biowin2 (Non-Linear Model) : 0.9500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2936 (weeks-months) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1765 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7516 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): 6.52E-010 Pa (4.89E-012 mm Hg) Log Koa (Koawin est ): 18.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E+003 Octanol/air (Koa) model: 6.17E+005 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 = 175.7734 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.769E+004 Log Koc: 4.248 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 = 1.373 (BCF = 23.62) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 4.77E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.333E+014 hours (9.722E+012 days) Half-Life from Model Lake : 2.545E+015 hours (1.061E+014 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 1.39e-005 1.46 1000 Water 14.5 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 1.71e+003 hr
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