Try beta.chemspider
N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2,5-oxadiazol-3-yl]-2-phenylacetamide
c1ccc(cc1)CC(=O)Nc2c(non2)N3C(=O)c4ccccc4C3=O
InChI=1S/C18H12N4O4/c23-14(10-11-6-2-1-3-7-11)19-15-16(21-26-20-15)22-17(24)12-8-4-5-9-13(12)18(22)25/h1-9H,10H2,(H,19,20,23)
NXUNTCOGZDLCPK-UHFFFAOYSA-N
CSID:4460160, http://www.chemspider.com/Chemical-Structure.4460160.html (accessed 06:22, Jun 1, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.72 (Adapted Stein & Brown method) Melting Pt (deg C): 277.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 94.46 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.677E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -14.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9746 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3224 (weeks-months) Biowin4 (Primary Survey Model) : 3.4870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1792 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4943 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): 9.48E-010 Pa (7.11E-012 mm Hg) Log Koa (Koawin est ): 16.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+003 Octanol/air (Koa) model: 4.84E+003 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 = 10.2948 E-12 cm3/molecule-sec Half-Life = 1.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.468 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 : 248.5 Log Koc: 2.395 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 = 0.947 (BCF = 8.856) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.39E+012 hours (2.663E+011 days) Half-Life from Model Lake : 6.971E+013 hours (2.905E+012 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.000384 24.9 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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