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2-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-N-(4-methoxyphenyl)benzamide
COc1ccc(cc1)NC(=O)c2ccccc2NC(=O)CN3C(=O)c4ccccc4C3=O
InChI=1S/C24H19N3O5/c1-32-16-12-10-15(11-13-16)25-22(29)19-8-4-5-9-20(19)26-21(28)14-27-23(30)17-6-2-3-7-18(17)24(27)31/h2-13H,14H2,1H3,(H,25,29)(H,26,28)
VMPZWHRGSFDJQV-UHFFFAOYSA-N
CSID:1029571, http://www.chemspider.com/Chemical-Structure.1029571.html (accessed 00:01, 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) = 3.48 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): 2.127 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.518E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -19.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.167 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) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3204 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 ): 23.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+007 Octanol/air (Koa) model: 3.61E+010 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 = 42.0188 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.055 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 : 1.246E+004 Log Koc: 4.095 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 = 1.982 (BCF = 95.99) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 5.03E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+018 hours (1.005E+017 days) Half-Life from Model Lake : 2.631E+019 hours (1.096E+018 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 5.51e-006 6.11 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.83e+003 hr
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