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N-(4-Acetylphenyl)-2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxamide
Cc1ccc(cc1C)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4ccc(cc4)C(=O)C
InChI=1S/C25H20N2O4/c1-14-4-10-20(12-15(14)2)27-24(30)21-11-7-18(13-22(21)25(27)31)23(29)26-19-8-5-17(6-9-19)16(3)28/h4-13H,1-3H3,(H,26,29)
VOWXKWNUIQCCPK-UHFFFAOYSA-N
CSID:940508, http://www.chemspider.com/Chemical-Structure.940508.html (accessed 02:37, Jul 4, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.46 (Adapted Stein & Brown method) Melting Pt (deg C): 308.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-017 (Modified Grain method) Subcooled liquid VP: 1.19E-013 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): 2.685 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.599E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -14.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8775 Biowin2 (Non-Linear Model) : 0.6328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0613 (months ) Biowin4 (Primary Survey Model) : 3.2988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1050 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9011 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-011 Pa (1.19E-013 mm Hg) Log Koa (Koawin est ): 18.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+005 Octanol/air (Koa) model: 7E+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 = 52.1114 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.463 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 : 1.11E+004 Log Koc: 4.045 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 = 1.147 (BCF = 14.02) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 2.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.487E+013 hours (1.87E+012 days) Half-Life from Model Lake : 4.895E+014 hours (2.04E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.00223 4.93 1000 Water 9.3 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.781 1.3e+004 0 Persistence Time: 2.79e+003 hr
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