Try beta.chemspider
N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
Cc1cc(no1)NC(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4cccnc4
InChI=1S/C19H14N4O4/c1-11-7-16(22-27-11)21-17(24)13-4-5-14-15(8-13)19(26)23(18(14)25)10-12-3-2-6-20-9-12/h2-9H,10H2,1H3,(H,21,22,24)
ICRHZWZQBZZKGW-UHFFFAOYSA-N
CSID:1084817, http://www.chemspider.com/Chemical-Structure.1084817.html (accessed 15:48, May 19, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.32 (Adapted Stein & Brown method) Melting Pt (deg C): 282.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-015 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 5404 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 498.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.341E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -18.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6853 Biowin2 (Non-Linear Model) : 0.3761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0552 (months ) Biowin4 (Primary Survey Model) : 3.4431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2212 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2333 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): 4.68E-010 Pa (3.51E-012 mm Hg) Log Koa (Koawin est ): 20.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E+003 Octanol/air (Koa) model: 3.04E+007 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 = 171.8477 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 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 = 0.458 (BCF = 2.872) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 6.25E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783E+017 hours (7.43E+015 days) Half-Life from Model Lake : 1.945E+018 hours (8.105E+016 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.95e-008 1.49 1000 Water 34.6 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight