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N-(4-Acetamidophenyl)-2-(4-methoxyphenyl)-1,3-dioxo-5-isoindolinecarboxamide
CC(=O)Nc1ccc(cc1)NC(=O)c2ccc3c(c2)C(=O)N(C3=O)c4ccc(cc4)OC
InChI=1S/C24H19N3O5/c1-14(28)25-16-4-6-17(7-5-16)26-22(29)15-3-12-20-21(13-15)24(31)27(23(20)30)18-8-10-19(32-2)11-9-18/h3-13H,1-2H3,(H,25,28)(H,26,29)
PYRYPXPKEDHMLI-UHFFFAOYSA-N
CSID:1067189, http://www.chemspider.com/Chemical-Structure.1067189.html (accessed 01:23, Jul 7, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 779.49 (Adapted Stein & Brown method) Melting Pt (deg C): 343.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-019 (Modified Grain method) Subcooled liquid VP: 1.19E-015 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): 47.7 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.352E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -19.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0953 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0836 (months ) Biowin4 (Primary Survey Model) : 3.7161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0257 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3305 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): 1.59E-013 Pa (1.19E-015 mm Hg) Log Koa (Koawin est ): 21.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+007 Octanol/air (Koa) model: 5.9E+008 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 = 19.3590 E-12 cm3/molecule-sec Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.630 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 : 1.456E+004 Log Koc: 4.163 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 = 0.764 (BCF = 5.812) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 8.09E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.5E+018 hours (6.249E+016 days) Half-Life from Model Lake : 1.636E+019 hours (6.817E+017 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 13.3 1000 Water 25.4 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.8e+003 hr
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